1-bromo-2-(chloromethyl)benzene

• ChemBase ID: 53714
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: c1(ccccc1Br)CCl
• Canonical SMILES: ClCc1ccccc1Br
• InChI: InChI=1S/C7H6BrCl/c8-7-4-2-1-3-6(7)5-9/h1-4H,5H2
• InChIKey: DDVSFIUKWUTKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(chloromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(chloromethyl)benzene
• Synonyms: 1-Bromo-2-(chloromethyl)benzene; 2-Bromo-alpha-chlorotoluene; 2-Bromobenzyl chloride; 2-溴苄基氯

Database IDs

• CAS Number: 578-51-8; 122851-69-8
• MDL Number: MFCD00040863
• Beilstein Number: 471701
• PubChem SID: 162058477
• PubChem CID: 521816

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3292406
• LogD (pH = 7.4): 3.3292406
• Log P: 3.3292406
• Molar Refractivity: 43.5477 cm^3
• Polarizability: 16.82287 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-111°C/15mm
• Refractive Index: 1.5860

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: >95%; 97%