3-(bromomethyl)-1,1-difluorocyclobutane

• ChemBase ID: 71445
• Molecular Formular: C5H7BrF2
• Molecular Mass: 185.0098864
• Monoisotopic Mass: 183.96991866
• SMILES: C1(CC(C1)CBr)(F)F
• Canonical SMILES: BrCC1CC(C1)(F)F
• InChI: InChI=1S/C5H7BrF2/c6-3-4-1-5(7,8)2-4/h4H,1-3H2
• InChIKey: CAVNVGJESLKKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1,1-difluorocyclobutane
• IUPAC Traditional name: 3-(bromomethyl)-1,1-difluorocyclobutane
• Synonyms: 3-(Bromomethyl)-1,1-difluorocyclobutane

Database IDs

• CAS Number: 1252934-30-7
• MDL Number: MFCD17170416
• PubChem SID: 162037035
• PubChem CID: 53416026

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7335122
• LogD (pH = 7.4): 1.7335122
• Log P: 1.7335122
• Molar Refractivity: 31.4346 cm^3
• Polarizability: 11.8709955 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%