2-chloro-1,3-dimethylbenzene

• ChemBase ID: 8636
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: Clc1c(C)cccc1C
• Canonical SMILES: Cc1cccc(c1Cl)C
• InChI: InChI=1S/C8H9Cl/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
• InChIKey: VDXLAYAQGYCQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dimethylbenzene
• IUPAC Traditional name: 2-chloro-1,3-dimethylbenzene
• Synonyms: 2-Chloro-m-xylene; 2-Chloro-1,3-dimethylbenzene 99%; 2-Chloro-1,3-dimethylbenzene; 2-Chloro-m-xylene; 2-Chloro-m-xylene; 2-Chloro-1,3-dimethylbenzene; 2-氯间二甲苯; 2-氯间二甲苯; 2-氯-1,3-二甲苯

Database IDs

• CAS Number: 6781-98-2
• EC Number: 229-843-4
• MDL Number: MFCD00000565
• Beilstein Number: 2040954
• PubChem SID: 24856699; 160971943
• PubChem CID: 32885

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6041334
• LogD (pH = 7.4): 3.6041334
• Log P: 3.6041334
• Molar Refractivity: 40.9452 cm^3
• Polarizability: 15.717313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -36 °C(lit.); -36°C
• Boiling Point: 182-183 °C(lit.); 182-183°C; 182-183°C
• Flash Point: 145.4 °F; 63 °C; 63°C; 63°C(145°F)
• Density: 1.053; 1.06; 1.061; 1.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.5270; n20/D 1.527(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)2C6H3Cl

DETAILS

Sigma Aldrich - 276308

Packaging
25, 100 g in glass bottle