1-bromo-4-(chloromethyl)benzene

• ChemBase ID: 8819
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: c1c(ccc(c1)Br)CCl
• Canonical SMILES: ClCc1ccc(cc1)Br
• InChI: InChI=1S/C7H6BrCl/c8-7-3-1-6(5-9)2-4-7/h1-4H,5H2
• InChIKey: BSIIGUGKOPPTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(chloromethyl)benzene
• IUPAC Traditional name: p-bromobenzyl chloride
• Synonyms: 4-Bromobenzyl chloride; p-Bromobenzyl chloride; 4-Bromo-alpha-chlorotoluene; 1-bromo-4-(chloromethyl)benzene; 1-Bromo-4-(chloromethyl)benzene; p-Bromo-α-chlorotoluene; 4-Bromobenzyl chloride; 4-溴苄氯; α-氯对溴甲苯; 1-溴-4-(氯甲基)苯; 4-溴氯苄

Database IDs

• CAS Number: 589-17-3
• EC Number: 209-638-6
• MDL Number: MFCD00040867
• Beilstein Number: 636506; 6123220
• Merck Index: 141410
• PubChem SID: 160972126
• PubChem CID: 68528

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: 16.822065 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38 °C(lit.); 38-41°C; 39-40°C
• Boiling Point: 106-107°C/10mm; 106-107°C/10mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥97.0% (GC); 97%
• Empirical Formula (Hill Notation): C7H6BrCl

DETAILS

Sigma Aldrich - 726362

Packaging
5, 25 g in glass bottle