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

• ChemBase ID: 7459
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: c1c(cc(c(c1)CBr)Cl)F
• Canonical SMILES: BrCc1ccc(cc1Cl)F
• InChI: InChI=1S/C7H5BrClF/c8-4-5-1-2-6(10)3-7(5)9/h1-3H,4H2
• InChIKey: GAUUDQVOPUKGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-chloro-4-fluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-chloro-4-fluorobenzene
• Synonyms: 1-(Bromomethyl)-2-chloro-4-fluorobenzene; alpha-Bromo-2-chloro-4-fluorotoluene; 2-Chloro-4-fluorobenzyl bromide; 1-(Bromomethyl)-2-chloro-4-fluorobenzene; 2-Chloro-4-fluorobenzyl bromide; 2-氯-4-氟苯甲基溴

Database IDs

• CAS Number: 45767-66-6
• MDL Number: MFCD00236025
• Beilstein Number: 3539265
• PubChem SID: 160970766
• PubChem CID: 2725062

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: 16.645945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C; 33-39°C; 35-39°C
• Boiling Point: 97-99°C/10mm
• Flash Point: 91°C

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Light Sensitive; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• 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%