1,3-bis(bromomethyl)-2-fluorobenzene

• ChemBase ID: 94086
• Molecular Formular: C8H7Br2F
• Molecular Mass: 281.9475832
• Monoisotopic Mass: 279.88985244
• SMILES: BrCc1cccc(c1F)CBr
• Canonical SMILES: BrCc1cccc(c1F)CBr
• InChI: InChI=1S/C8H7Br2F/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3H,4-5H2
• InChIKey: LFPRPXHVBUBKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(bromomethyl)-2-fluorobenzene
• IUPAC Traditional name: 1,3-bis(bromomethyl)-2-fluorobenzene
• Synonyms: 1,3-Bis(bromomethyl)-2-fluorobenzene 98%

Database IDs

• CAS Number: 25006-86-4
• MDL Number: MFCD00042469
• PubChem SID: 162080741
• PubChem CID: 2736003

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6614225
• LogD (pH = 7.4): 3.6614225
• Log P: 3.6614225
• Molar Refractivity: 51.9752 cm^3
• Polarizability: 19.468729 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Irritant