2-bromo-4-chloro-1-methylbenzene

• ChemBase ID: 6837
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: c1c(cc(c(c1)C)Br)Cl
• Canonical SMILES: Clc1ccc(c(c1)Br)C
• InChI: InChI=1S/C7H6BrCl/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
• InChIKey: CSUUXPHPCXHYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-1-methylbenzene
• IUPAC Traditional name: 2-bromo-4-chloro-1-methylbenzene
• Synonyms: 2-Bromo-4-chlorotoluene; 2-Bromo-4-chlorotoluene; 2-Bromo-4-chloro-1-methylbenzene; 2-溴-4-苄基氯

Database IDs

• CAS Number: 27139-97-5
• MDL Number: MFCD00060650
• PubChem SID: 160970144
• PubChem CID: 609898

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: 16.79684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/20mm
• Density: 1.54

Safety Information

• Storage Warning: IRRITANT; 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%; 98%; 99%