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

• ChemBase ID: 12377
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: c1c(cc(c(c1)CBr)F)Cl
• Canonical SMILES: BrCc1ccc(cc1F)Cl
• InChI: InChI=1S/C7H5BrClF/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChIKey: UFCSSWZQROEFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-chloro-2-fluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-chloro-2-fluorobenzene
• Synonyms: 4-Chloro-2-fluorobenzyl bromide; 1-(bromomethyl)-4-chloro-2-fluorobenzene; alpha-Bromo-4-chloro-2-fluorotoluene; 4-Chloro-2-fluorobenzyl bromide; 4-Chloro-2-fluorobenzyl bromide, tech; 4-氯-2-氟溴苄

Database IDs

• CAS Number: 71916-82-0
• MDL Number: MFCD00831105
• PubChem SID: 160975684
• PubChem CID: 2736551

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: 16.642313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-118°C/15mm; 96-98°C/15mm
• Density: 1.65
• Refractive Index: 1.568; 1.5680

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE
• 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: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%; TECH