1,3-dimethylbenzene

• ChemBase ID: 105083
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: Cc1cccc(C)c1
• Canonical SMILES: Cc1cccc(c1)C
• InChI: InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
• InChIKey: IVSZLXZYQVIEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylbenzene; 1,3-xylene
• IUPAC Traditional name: M-xylene
• Synonyms: m-Xylene; Xylol; Dimethylbenzene; Dilan; m-XYLENE REAGENT GRADE; m-XYLENE, CERTIFIED GRADE; m-Xylol; 1,3-Dimethylbenzene; M-Xylene; 1,3-二甲苯; 间二甲苯

Database IDs

• CAS Number: 108-38-3
• EC Number: 203-576-3
• MDL Number: MFCD00008536
• Beilstein Number: 605441
• Merck Index: 1410081
• PubChem SID: 24857852; 162093311; 24890183; 24851149; 24872138; 24890184
• PubChem CID: 7929
• CHEBI ID: 28488
• CHEMBL: 286727
• Chemspider ID: 7641
• KEGG ID: C07208
• Unique Ingredient Identifier: O9XS864HTE
• Wikipedia Title: M-Xylene

CALCULATED PROPERTIES

• 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: 13.927432 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water; very soluble in diethyl ether; very soluble in ethanol
• Apperance: Colorless liquid
• Melting Point: -47.9 °C; -47°C; -48 °C(lit.); -48°C
• Boiling Point: 138-139 °C(lit.); 138-139°C; 139°C; ca. 139.1 °C at 1013 hPa
• Flash Point: 25 °C; 25°C(77°F); 27 °C (closed cup); 77 °F
• Auto Ignition Point: 527 °C; 982 °F
• Density: .8642 at 20 °C (relative density); 0.86 g/mL; 0.866; 0.868 g/mL at 25 °C(lit.)
• Refractive Index: 1.4970; 1.49722; n20/D 1.497; n20/D 1.497(lit.)
• Vapor Pressure: 13.33 hPa at 28.3 °C; 16 mmHg ( 37.7 °C)
• Vapor Density: 3.66 (air = 1); 3.7 (vs air)
• Viscosity: 0.8059 cP at 0 °C; 0.6200 cP at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ZE2275000
• 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; R10 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
• Main Hazard: Harmful or fatal if swallowed. Vapor harmful. Flammable liquid and vapor.
• NFPA704:
  

  3

  1

  0
• Explode Limits: 7 %
• GHS Hazard statements: H226-H312-H315-H332; H226-H312-H332-H315-H303
• 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: ≥98%; ≥98.0% (GC); ≥98.5%; ≥99%; ≥99.0% (GC); ≥99.5% (GC); 98%; 99%
• Grade: analytical standard; analytical standard, for environmental analysis; anhydrous; puriss. p.a.; purum; REAGENT; ReagentPlus®; SAJ first grade
• Packaging: ampule of 5000 mg
• Evaporation Residue: <0.0003%; ≤0.002%
• Impurities: <0.002% water; <0.005% water(100 mL pkg); ≤0.5% o- and p-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)
• Linear Formula: C6H4(CH3)2

DETAILS

MP Biomedicals - 02158695

Reagent Grade
GC Assay = Minimum 98%
Boiling Range = 138.0-139.0 °C
Specific Gravity at 15°C = 0.87

Sigma Aldrich - 296325

Packaging
1, 2, 4×2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 185566

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