2-(bromomethyl)-1-chloro-4-fluorobenzene

• ChemBase ID: 93054
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Clc1c(cc(cc1)F)CBr
• Canonical SMILES: BrCc1cc(F)ccc1Cl
• InChI: InChI=1S/C7H5BrClF/c8-4-5-3-6(10)1-2-7(5)9/h1-3H,4H2
• InChIKey: AUVLFQDKJFSFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-chloro-4-fluorobenzene
• IUPAC Traditional name: 2-(bromomethyl)-1-chloro-4-fluorobenzene
• Synonyms: 2-Chloro-5-fluorobenzyl bromide; 2-Chloro-5-fluorobenzyl bromide; 2-氯-5-氟溴苄

Database IDs

• CAS Number: 81778-09-8
• MDL Number: MFCD01631419
• PubChem SID: 162079752; 24879545
• PubChem CID: 2773623

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4927297
• LogD (pH = 7.4): 3.4927297
• Log P: 3.4927297
• Molar Refractivity: 43.9296 cm^3
• Polarizability: 16.639122 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/2mm; 65-66 °C/2 mmHg(lit.)
• Flash Point: 17 °C; 62.6 °F
• Density: 1.654 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.566(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34
• Safety Statements: 16-23-26-33-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-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 2924 3/PG 2

Product Information

• Purity: 97%; 99%
• Linear Formula: ClC6H3(F)CH2Br

DETAILS

Sigma Aldrich - 556319

Packaging
1, 10 g in glass bottle