1-bromo-3-(chloromethyl)-2-fluorobenzene

• ChemBase ID: 44415
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: c1(c(CCl)cccc1Br)F
• Canonical SMILES: ClCc1cccc(c1F)Br
• InChI: InChI=1S/C7H5BrClF/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,4H2
• InChIKey: KQLBOTQKXUSZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(chloromethyl)-2-fluorobenzene
• IUPAC Traditional name: 1-bromo-3-(chloromethyl)-2-fluorobenzene
• Synonyms: 1-Bromo-3-(chloromethyl)-2-fluorobenzene; 1-Bromo-3-chloromethyl-2-fluoro-benzene

Database IDs

• CAS Number: 786652-60-6
• MDL Number: MFCD09842443
• PubChem SID: 162049178
• PubChem CID: 20538774

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4719424
• LogD (pH = 7.4): 3.4719424
• Log P: 3.4719424
• Molar Refractivity: 43.7641 cm^3
• Polarizability: 16.68933 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 59-61°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%