1-(bromomethyl)-2-chloro-3-fluorobenzene

• ChemBase ID: 179954
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: C(c1c(c(ccc1)F)Cl)Br
• Canonical SMILES: BrCc1cccc(c1Cl)F
• InChI: InChI=1S/C7H5BrClF/c8-4-5-2-1-3-6(10)7(5)9/h1-3H,4H2
• InChIKey: AQQPRCFCKCXWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-chloro-3-fluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-chloro-3-fluorobenzene
• Synonyms: 2-Chloro-3-fluorobenzyl bromide; 1-(bromomethyl)-2-chloro-3-fluorobenzene

Database IDs

• CAS Number: 874285-19-5
• MDL Number: MFCD09038462
• PubChem SID: 164235864
• PubChem CID: 44782644

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: 16.666115 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.78

Product Information

• Purity: 95%