1-bromo-3-chloro-2-methylbenzene

• ChemBase ID: 6841
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: c1ccc(c(c1Cl)C)Br
• Canonical SMILES: Cc1c(Cl)cccc1Br
• InChI: InChI=1S/C7H6BrCl/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: DMARBQGIQKLIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-2-methylbenzene
• IUPAC Traditional name: 1-bromo-3-chloro-2-methylbenzene
• Synonyms: 2-Bromo-6-chlorotoluene; 2-Bromo-6-chlorotoluene; 1-BroMo-3-chloro-2-Methylbenzene; 2-溴-6-氯甲苯

Database IDs

• CAS Number: 62356-27-8
• EC Number: 263-520-9
• MDL Number: MFCD00061121
• PubChem SID: 160970148
• PubChem CID: 123552

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8594644
• LogD (pH = 7.4): 3.8594644
• Log P: 3.8594644
• Molar Refractivity: 43.5268 cm^3
• Polarizability: 16.799381 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/40mm; 88°C/20mm
• Flash Point: 95°C(203°F)
• Density: 1.55; 1.58
• Refractive Index: 1.5780

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%; 99%