1-chloro-2,3-dimethylbenzene

• ChemBase ID: 8847
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: c1cc(c(c(c1)C)C)Cl
• Canonical SMILES: Cc1c(C)cccc1Cl
• InChI: InChI=1S/C8H9Cl/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
• InChIKey: NVLHGZIXTRYOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3-dimethylbenzene
• IUPAC Traditional name: 1-chloro-2,3-dimethylbenzene
• Synonyms: 3-Chloro-o-xylene; 1-Chloro-2,3-dimethylbenzene; 3-Chloro-o-xylene; 2,3-Dimethylchlorobenzene 98%; 3-Chloro-1,2-dimethylbenzene; 1-Chloro-2,3-dimethylbenzene; 3-Chloro-1,2-dimethylbenzene; 3-Chloro-o-xylene; 3-氯邻二甲苯; 3-氯-1,2-二甲苯; 3-氯-邻二甲苯

Database IDs

• CAS Number: 608-23-1
• MDL Number: MFCD00060689
• PubChem SID: 160972154; 24877647
• PubChem CID: 32884

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: 15.717661 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 194 °C(lit.); 194°C; 78°C/22mm
• Flash Point: 163.4 °F; 73 °C; 73°C
• Density: 1.06; 1.1 g/mL at 25 °C(lit.); 1.100
• Refractive Index: 1.5320; n20/D 1.532(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(CH3)2

DETAILS

Sigma Aldrich - 529109

Packaging
25 g in glass bottle