1-(2-bromoethyl)-3-fluorobenzene

• ChemBase ID: 97435
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: Fc1cccc(c1)CCBr
• Canonical SMILES: BrCCc1cccc(c1)F
• InChI: InChI=1S/C8H8BrF/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4-5H2
• InChIKey: GLVSPVSJMYQIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-fluorobenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-3-fluorobenzene
• Synonyms: 2-(3-Fluorophenyl)ethylbromide; 2-(3-Fluorophenyl)ethyl bromide; 3-Fluorophenethyl bromide

Database IDs

• CAS Number: 25017-13-4
• MDL Number: MFCD03095397
• PubChem SID: 162084042
• PubChem CID: 573129

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1773462
• LogD (pH = 7.4): 3.1773462
• Log P: 3.1773462
• Molar Refractivity: 43.8798 cm^3
• Polarizability: 16.374989 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.45

Safety Information

• Storage Warning: Toxic