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

• ChemBase ID: 291305
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Fc1c(CCl)c(Br)ccc1
• Canonical SMILES: ClCc1c(F)cccc1Br
• InChI: InChI=1S/C7H5BrClF/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,4H2
• InChIKey: JNEFYNWPEMTPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1182357-16-9
• MDL Number: MFCD13185366
• PubChem SID: 180676836
• PubChem CID: 54758724

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: 16.683765 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%