1,4-dimethylbenzene

• ChemBase ID: 3140
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: Cc1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C
• InChI: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
• InChIKey: URLKBWYHVLBVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylbenzene; 1,4-xylene
• IUPAC Traditional name: para-xylene
• Synonyms: 1,4-Dimethylbenzene; p-Xylene; Para-Xylene; 1,4-Dimethylbenzene; p-Dimethylbenzene; p-Methyltoluene; 1,4-Xylene; p-Xylol; Chromar; p-XYLENE REAGENT GRADE; p-XYLENE, CERTIFIED GRADE; p-Xylol; P-Xylene; 1,4-二甲苯; 对二甲苯

Database IDs

• CAS Number: 106-42-3
• EC Number: 203-396-5
• MDL Number: MFCD00008556
• Beilstein Number: 1901563
• Merck Index: 1410081
• PubChem SID: 24859067; 24848153; 24857853; 46505035; 24890187; 24872140; 24890185; 160966584
• PubChem CID: 7809
• CHEMBL: 31561
• Chemspider ID: 7521
• KEGG ID: C06756
• Unique Ingredient Identifier: 6WAC1O477V
• Wikipedia Title: P-Xylene

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0000887
• LogD (pH = 7.4): 3.0000887
• Log P: 3.0000887
• Molar Refractivity: 36.1404 cm^3
• Polarizability: 13.927072 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.15
• LOG S: -2.72
• Solubility (Water): 2.01e-01 g/l

PROPERTIES

Physical Property

• Solubility: insoluble in water; very soluble in diethyl ether; very soluble in ethanol
• Apperance: Colorless liquid; Colorless crystalline solid
• Melting Point: 12-13 °C(lit.); 12-13°C; 13.2°C; 13.3 °C
• Boiling Point: 137-138°C; 138 °C(lit.); 138.35°C; 138.5 °C
• Flash Point: 24 °C (closed cup); 25 °C; 25°C (77°F); 27°C(80°F); 77 °F
• Auto Ignition Point: 465 - 525 °C; 984 °F
• Density: .873 g/cm^3 at 15 °C; 0.861 g/mL; 0.861 g/mL at 20 °C(lit.); 0.866
• Refractive Index: 1.4950; 1.49582; n20/D 1.495; n20/D 1.495(lit.)
• Vapor Pressure: 11.5 hPa at 25 °C; 9 mmHg ( 20 °C)
• Vapor Density: 3.7 (vs air)
• Absorption Wavelength: λ: 294 nm Amax: 1.00; λ: 320 nm Amax: 0.10; λ: 350 nm Amax: 0.05; λ: 380-400 nm Amax: 0.01
• Dipole Moment: 0.07 D
• Viscosity: 0.7385 cP at 0 °C; 0.6475 cP at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ZE2625000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1307; UN1307
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3YE
• Risk Statements: 10-20/21-38; R:10-20/21-38-53; R10 R20 R21 R36 R38
• Safety Statements: 25; S:16-23-25-28-29-36/37/39; S25
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 130
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Main Hazard: Harmful or fatal if swallowed. Vapor harmful. Flammable liquid and vapor.
• NFPA704:
  

  3

  2

  0
• Explode Limits: 7 %
• GHS Hazard statements: H226-H312-H315-H332; H226-H312-H332-H315
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1307 3/PG 3

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); 99%
• Grade: analytical standard; anhydrous; CHROMASOLV®; for HPLC; puriss. p.a.; purum; REAGENT; ReagentPlus®; SAJ first grade; SAJ special grade
• Packaging: ampule of 5000 mg
• Evaporation Residue: <0.0003%; <0.0005%; ≤0.002%
• Impurities: <0.002% water; <0.005% water(100 mL pkg); <0.030% water; ≤0.5% o- and m-xylene (GC); ≤0.5% toluene (GC)
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: H2O reference
• Linear Formula: C6H4(CH3)2

DETAILS

MP Biomedicals - 02158696

Reagent Grade
GC Assay = Minimum 98%
Boiling Range = 137.0-138.0 °C
Specific Gravity at 15°C = 0.86

DrugBank - DB03463

Drug information: experimental

Sigma Aldrich - 95680

Packaging
5, 50 mL in glass bottle

Sigma Aldrich - 317195

Packaging
1, 2 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 296333

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 134449

Packaging
1, 4 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC