1,2-dimethylbenzene

• ChemBase ID: 2734
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: Cc1ccccc1C
• Canonical SMILES: Cc1ccccc1C
• InChI: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
• InChIKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethylbenzene; 1,2-xylene
• IUPAC Traditional name: ortho-xylene; 1,2-dimethylbenzene
• Synonyms: 1,2-Dimethylbenzene; o-Xylene; Ortho-Xylene; o-Xylene, Spectrophotometric Grade; o-Xylene, HPLC Grade; O-Xylene; o-XYLENE REAGENT GRADE; o-XYLENE, CERTIFIED GRADE; 1,2-二甲苯; 邻二甲苯; 邻二甲苯, 光谱级; 邻二甲苯, HPLC级

Database IDs

• CAS Number: 95-47-6
• EC Number: 202-422-2; 215-535-7
• MDL Number: MFCD00008519
• Beilstein Number: 1815558
• Merck Index: 1410081
• PubChem SID: 24890182; 24890180; 24890181; 46508924; 24872136; 24860336; 24857818; 24857737; 160966183
• PubChem CID: 7237
• CHEBI ID: 28063
• CHEMBL: 45005
• Chemspider ID: 6967
• DrugBank ID: DB03029
• KEGG ID: C07212
• Unique Ingredient Identifier: Z2474E14QP
• Wikipedia Title: O-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: 13.927331 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.16
• LOG S: -2.71
• Solubility (Water): 2.05e-01 g/l

PROPERTIES

Physical Property

• Solubility: insoluble in water; very soluble in diethyl ether; very soluble in ethanol
• Apperance: Colorless liquid; Liquid
• Melting Point: -24°C; -25°C; -26--23 °C(lit.); -47.9 - 13.3 °C
• Boiling Point: 138.3 - 141.4 °C at 10130 hPa; 143-145 °C; 143-145 °C(lit.); 143-145°C; 144.4°C
• Flash Point: 31 °C; 32 °C; 32°C(89°F); 87.8 °F; ca. 25 °C (closed cup)
• Auto Ignition Point: 465 - 525 °C; 867 °F
• Density: .84 g/cm^3 at 25 °C; 0.877; 0.879 g/mL at 20 °C(lit.)
• Refractive Index: 1.5050; 1.50545; n20/D 1.505; n20/D 1.505(lit.)
• Vapor Pressure: <0.1 atm ( 21.1 °C); 16 mmHg ( 37.7 °C); 7 mmHg ( 20 °C); 88 - 120 hPa at 25 °C
• Vapor Density: 3.7 (air = 1); 3.7 (vs air)
• Absorption Wavelength: λ: 288 nm Amax: 1.00; λ: 300 nm Amax: 0.40; λ: 325 nm Amax: 0.05; λ: 350-400 nm Amax: 0.01
• Viscosity: 1.1049 cP at 0 °C; 0.8102 cP at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ZE2450000
• 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; II; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20/21-38; R:10-20/21-38-53; R11 R20 R21 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
• NFPA704:
  

  3

  2

  0
• Explode Limits: 7 %
• GHS Hazard statements: H226-H312 + H332-H315; H226-H312-H315-H332; H226-H312-H332-H315
• GHS Precautionary statements: P210-P262-P302+P352; 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: ≥95%; ≥98.0%; ≥98.0% (GC); ≥98.5%; ≥99.0% (GC); ≥99.5% (GC); 96% min; 97%; 98%; 99%
• Grade: analytical standard; analytical standard, for environmental analysis; anhydrous; CHROMASOLV® Plus; for HPLC; puriss. p.a.; purum; REAGENT; reagent grade; SAJ special grade; spectrophotometric grade
• Packaging: ampule of 5000 mg
• Evaporation Residue: <0.0003%; <0.0005%; ≤0.002%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); <0.020% water; <0.040% water; ≤0.4% toluene (GC); ≤0.6% m- and p-xylene (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)
• Purified By: glass distillation
• λ: H2O reference
• Linear Formula: C6H4(CH3)2

DETAILS

MP Biomedicals - 02158694

Reagent Grade
GC Assay = Minimum 95%
Boiling Range = 143.5-144.5 °C
Specific Gravity at 20°C = 0.88

DrugBank - DB03029

Drug information: experimental

Sigma Aldrich - X1040

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

Sigma Aldrich - 295884

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 - 294780

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

Sigma Aldrich - 335649

Packaging
1, 2 L in glass bottle