methylbenzene

• ChemBase ID: 1668
• Molecular Formular: C7H8
• Molecular Mass: 92.13842
• Monoisotopic Mass: 92.06260026
• SMILES: Cc1ccccc1
• Canonical SMILES: Cc1ccccc1
• InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylbenzene; toluene
• IUPAC Traditional name: toluene
• Synonyms: Toluene; Toluene, Spectrophotometric Grade; Toluene, ACS; Toluene, Environmental Grade; Toluene, anhydrous; Toluene, HPLC Grade; Toluene, Semiconductor Grade; Methylbenzene; Toluene; toluene; phenylmethane; toluol; Anisen; TOLUENE, ABSOLV GRADE; TOLUENE, ANHYDROSOLV GRADE; TOLUENE, HPLC/SPECTRO GRADE; TOLUENE, ACS GRADE; 甲苯; 甲苯,光谱级; 甲苯, ACS; 甲苯, 环境级; 甲苯,无水; 甲苯, HPLC级; 甲苯, 无水; 甲苯,半导体级

Database IDs

• CAS Number: 108-88-3
• EC Number: 203-625-9
• MDL Number: MFCD00008512
• Beilstein Number: 635760
• Merck Index: 149529
• PubChem SID: 24854682; 24889249; 24850838; 24889250; 24861228; 24849324; 24885329; 46505825; 160965125; 24861280; 24850811; 24859319; 24872123; 24889251; 24861599
• PubChem CID: 1140
• CHEBI ID: 17578
• CHEMBL: 9113
• Chemspider ID: 1108
• DrugBank ID: DB01900
• KEGG ID: C01455
• Unique Ingredient Identifier: 3FPU23BG52
• Wikipedia Title: Toluene

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4866672
• LogD (pH = 7.4): 2.4866672
• Log P: 2.4866672
• Molar Refractivity: 31.0992 cm^3
• Polarizability: 12.165111 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.56
• LOG S: -2.26
• Solubility (Water): 5.08e-01 g/l

PROPERTIES

Physical Property

• Solubility: 0.47 g/L in water; Very slightly soluble in water. Miscible with alcohol, chloroform, ether, glacial acetic acid, carbon disulfide
• Apperance: APHA: ≤10; Colorless liquid; Liquid
• Melting Point: -93 °C(lit.); -93°C; -95°C; ca -93°C
• Boiling Point: 110.6 °C; 110-111 °C(lit.); 111°C; 111°C
• Flash Point: 39.2 °F; 4 °C; 4°C(40°F); 6°C (42.8°F)
• Auto Ignition Point: 997 °F
• Density: 0.865 g/mL at 25 °C(lit.); 0.867; 0.87 g/mL (20 °C)
• Refractive Index: 1.4967; 1.497 (20 °C); n/D 1.496(lit.); n20/D 1.496-1.498; n20/D 1.497
• Vapor Pressure: 22 mmHg ( 20 °C); 26 mmHg ( 25 °C)
• Vapor Density: 3.2 (vs air)
• Absorption Wavelength: λ: 284 nm Amax: 1.00; λ: 285 nm Amax: 0.8; λ: 285 nm Amax: 1.00; λ: 286 nm Amax: ≤1.00; λ: 286 nm Amax: 1.00; λ: 288 nm Amax: ≤0.50; λ: 288 nm Amax: 0.40; λ: 288 nm Amax: 0.50; λ: 290 nm Amax: 0.3; λ: 290 nm Amax: 0.30; λ: 293 nm Amax: ≤0.20; λ: 293 nm Amax: 0.20; λ: 300 nm Amax: ≤0.10; λ: 300 nm Amax: 0.1; λ: 300 nm Amax: 0.10; λ: 310 nm Amax: ≤0.05; λ: 310 nm Amax: 0.05; λ: 320 nm Amax: 0.03; λ: 325 nm Amax: 0.02; λ: 335 nm Amax: ≤0.02; λ: 335 nm Amax: 0.02; λ: 350 nm Amax: ≤0.004; λ: 350 nm Amax: 0.004; λ: 350 nm Amax: 0.005; λ: 350-400 nm Amax: 0.01; λ: 400 nm Amax: 0.005
• Viscosity: 0.590 cP (20 °C)
• Transmittance: 285 nm, ≥10%; 290 nm, ≥50%; 300 nm, ≥50%; 300 nm, ≥80%; 310 nm, ≥90%; 350 nm, ≥98%; 350 nm, ≥99%

Safety Information

• RTECS: XS5250000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1294; UN1294
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-48/20-63-65-67; 63-11-38-48/20-65-67; R11, R38, R48/20, R63, R65, R67
• Safety Statements: 2-36/37-46-62; 36/37-46-62; S2, S36/37, S29, S46, S62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: highly flammable
• NFPA704:
  

  3

  2
• Explode Limits: 7 %
• GHS Hazard statements: H225-H304-H315-H336-H361d-H373; H225-H304-H361-H373-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P281-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1294 3/PG 2

Product Information

• Purity: ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.3%; ≥99.5%; ≥99.5% (GC); ≥99.7%; ≥99.7% (GC); ≥99.8%; ≥99.8% (GC); ≥99.9%; ≥99.9% (GC); 99%; 99% min; 99.5%; 99.7% min; 99.7+%; 99.8%; 99.8+%; 99.9%; 99.9% (GC)
• Grade: absolute; ACS; ACS reagent; ACS spectrophotometric grade; analytical standard; anhydrous; CHROMASOLV®; CHROMASOLV® Plus; for analysis of dioxins, furans and PCB; for HPLC; for pesticide residue analysis acc. to FDA; for preparative liquid chromatography; for residue analysis; for UV-spectroscopy; HPLC; HPLC grade; JIS special grade; Laboratory Reagent; P CHROMASOLV®; PRA grade; purification grade; puriss.; puriss. p.a.; purum; SAJ first grade; SPECTRANAL™
• Packaging: ampule of 5000 mg; packaged under Argon in resealable ChemSeal? bottles
• Suitability: passes test for GC-MS of dioxins, furans, PCBs; passes test for IR spectroscopy; passes test for suitability for UV spectroscopy; suitable for 1000 per JIS; suitable for 300 per JIS; suitable for 3000 per JIS; suitable for 5000 per JIS; suitable for determination of dioxins; suitable for PCB analysis; suitable for scintillation
• Evaporation Residue: <0.0001%; <0.0003%; <0.0004%; <0.0005%; ≤0.0001%; ≤0.0005%; ≤0.001%; ≤0.0010%; ≤0.005%
• Impurities: <0.001% water; <0.005% water(100 mL pkg); <0.015% water; ≤0.0001% thiophene; ≤0.0005% free alkali (as NH3); ≤0.0005% non-volatile matter; ≤0.0005% thiophene; ≤0.001% free acid (as HCl); ≤0.001% free alkali (as NaOH); ≤0.001% non-volatile matter; ≤0.001% water (Karl Fischer); ≤0.002% non-volatile matter; ≤0.003% S compounds; ≤0.003% S-compounds (as S); ≤0.005% non-volatile matter; ≤0.01% water (Karl Fischer); ≤0.02% water; ≤0.02% water (Karl Fischer); ≤0.03% water; ≤0.03% Water; ≤0.03% water (Karl Fischer); ≤0.030% water; ≤0.05% water; ≤0.05% water (Karl Fischer); ≤1.5 ppb fluorescence (quinine) 365 nm; ≤2 ppb fluorescence (quinine) 254 nm; ≤5 ng/L suitability for residue analysis; H2SO4, passes test(darkened); substances darkened by H2SO4, in accordance
• Cation Traces: Al: ≤0.5 mg/kg; Al: ≤0.5 ppm; B: ≤0.01 mg/kg; Ba: ≤0.1 mg/kg; Ba: ≤0.1 ppm; Bi: ≤0.1 mg/kg; Bi: ≤0.1 ppm; Ca: ≤0.5 mg/kg; Ca: ≤0.5 ppm; Cd: ≤0.05 mg/kg; Cd: ≤0.05 ppm; Co: ≤0.02 mg/kg; Co: ≤0.02 ppm; Cr: ≤0.02 mg/kg; Cr: ≤0.02 ppm; Cu: ≤0.02 mg/kg; Cu: ≤0.02 ppm; Fe: ≤0.1 mg/kg; Fe: ≤0.1 ppm; K: ≤0.5 mg/kg; K: ≤0.5 ppm; Li: ≤0.1 mg/kg; Li: ≤0.1 ppm; Mg: ≤0.1 mg/kg; Mg: ≤0.1 ppm; Mn: ≤0.02 mg/kg; Mn: ≤0.02 ppm; Mo: ≤0.1 mg/kg; Mo: ≤0.1 ppm; Na: ≤0.5 mg/kg; Na: ≤0.5 ppm; Ni: ≤0.02 mg/kg; Ni: ≤0.02 ppm; Pb: ≤0.01 mg/kg; Pb: ≤0.1 mg/kg; Pb: ≤0.1 ppm; Sn: ≤0.01 mg/kg; Sr: ≤0.1 mg/kg; Sr: ≤0.1 ppm; Zn: ≤0.01 mg/kg; Zn: ≤0.1 mg/kg; Zn: ≤0.1 ppm
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: dried; H2O <0.001%; over molecular sieve (H2O ≤0.005%)
• λ: 1 cm path, H2O reference; H2O reference
• Halogenated residue (GC/ECD): <10 ng/L (as heptachlor epoxide); <4 μg/L (as heptachlor epoxide)
• Determination of P/N: ≤5 ng/L
• Linear Formula: C6H5CH3

DETAILS

DrugBank - DB01900

• Drug Groups: experimental
• Description: A widely used industrial solvent. [PubChem]

Sigma Aldrich - 270377

Packaging
2 L in glass bottle

Sigma Aldrich - 89676

General description
no impurities present which would show greater signals than 5 ng/l lindane, in the GC/ECD retention time range of lindane to DDT

Sigma Aldrich - 34413

Analysis Note
You may ask for the detailed Inspection Certificate B according to EN 10204 by fax no. 49-5137-8238-120 mentioning article number and batch.

Sigma Aldrich - 34866

Packaging
1, 6×1, 2, 4×2, 2.5, 4×2.5, 4×4 L in glass bottle
10 L in ss drum
20 L in Nowpak™
View returnable container options.
100 mL in glass bottle
200 L in Pure-Pac™ 1
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 324094

Application
Suitable for pesticide residue analysis
Packaging
4×4 L in glass bottle

Sigma Aldrich - 320552

Packaging
1 L in Sure/Seal™
4×4 L in PVC coated
4×4 L packaged in poly-coated bottles; 1 L packaged in poly-coated Sure/Seal® bottles
200 L in steel drum
Legal Information
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 34494

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 89682

Other Notes
Sales restrictions may apply

Sigma Aldrich - 24529

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 179965

Packaging
1, 6×1, 4 L in glass bottle
20 L in steel drum

Sigma Aldrich - 89680

Packaging
5, 25 mL in glass bottle

Sigma Aldrich - 648566

Packaging
4×4 L in PVC coated
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 650579

Application
Suitable for HPLC, spectrophotometry, environmental testing
Other Notes
Pesticide Residue Analysis (as Heptachlor Epoxide) <10 ng/L
Packaging
1, 6×1, 4, 4×4 L in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 155004

Packaging
1, 6×1, 2, 4×2 L in glass bottle

Sigma Aldrich - 34929

Legal Information
SPECTRANAL is a trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 32249

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 443395

Packaging
4 L in safety can
Packaged in safety cans

Sigma Aldrich - 24526

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 179418

Packaging
1, 6×1, 2, 2.5, 4×2.5, 4, 4×4 L in glass bottle
20, 200 L in steel drum
View returnable container options.
400 L in Kilo-Lab™
500, 6×500 mL in glass bottle

Sigma Aldrich - 244511

Other Notes
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
Packaging
1, 6×1, 2, 4×2 L in Sure/Seal™
18 L in Pure-Pac™ 1
20, 50 L in Pure-Pac™ 2
200 L in Kilo-Lab™
200 L in Pure-Pac™ 1
200 L in Pure-Pac™ 2
56 L in Pure-Pac™ 1
View returnable container options.
100, 12×100 mL in Sure/Seal™
400 L in Kilo-Lab™
Legal Information
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 34987

Other Notes
Pertains only in Germany: unversteuert
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 676756

Packaging
1, 4, 4×4 L in aluminum bottle

Sigma Aldrich - 89677

Packaging
1, 2.5 L in Sure/Seal™
250 mL in Sure/Seal™