1-bromo-3-(chloromethyl)benzene

• ChemBase ID: 52269
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: C(c1cc(ccc1)Br)Cl
• Canonical SMILES: ClCc1cccc(c1)Br
• InChI: InChI=1S/C7H6BrCl/c8-7-3-1-2-6(4-7)5-9/h1-4H,5H2
• InChIKey: UDKGXKYEWBGQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(chloromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(chloromethyl)benzene
• Synonyms: 3-Bromo-alpha-chlorotoluene; 3-Bromo-α-chlorotoluene; 3-Bromobenzyl chloride; 3-Bromobenzyl chloride; 1-Bromo-3-(chloromethyl)benzene; 1-bromo-3-(chloromethyl)benzene; 3-溴苄基氯; 3-溴-α-氯甲苯; 3-溴苄氯

Database IDs

• CAS Number: 932-77-4
• MDL Number: MFCD00040865
• Beilstein Number: 742267
• PubChem SID: 162057032; 24868381
• PubChem CID: 523059

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: 16.82209 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118 °C/17 mmHg(lit.); 118-119°C/18mm; 119°C/18mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.56; 1.608; 1.608 g/mL at 25 °C(lit.)
• Refractive Index: 1.5835; n20/D 1.583(lit.)
• Hydrophobicity(logP): 3.567

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45; 26-27-28-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H4CH2Cl

DETAILS

Sigma Aldrich - 448079

Packaging
25 mL in glass bottle