1,1-dichloro-1-fluorobutane

• ChemBase ID: 94812
• Molecular Formular: C4H7Cl2F
• Molecular Mass: 145.0027832
• Monoisotopic Mass: 143.9908838
• SMILES: ClC(CCC)(F)Cl
• Canonical SMILES: CCCC(Cl)(Cl)F
• InChI: InChI=1S/C4H7Cl2F/c1-2-3-4(5,6)7/h2-3H2,1H3
• InChIKey: OBBZUPRNUSGSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-1-fluorobutane
• IUPAC Traditional name: 1,1-dichloro-1-fluorobutane
• Synonyms: 1,1-Dichloro-1-fluorobutane 97%

Database IDs

• MDL Number: MFCD00077500
• PubChem SID: 162081466
• PubChem CID: 2736825

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8455353
• LogD (pH = 7.4): 2.8455353
• Log P: 2.8455353
• Molar Refractivity: 30.6591 cm^3
• Polarizability: 11.685022 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant