1,1,3,3-tetrachloro-1-fluoropropane

• ChemBase ID: 97068
• Molecular Formular: C3H3Cl4F
• Molecular Mass: 199.8663232
• Monoisotopic Mass: 197.89728904
• SMILES: ClC(Cl)(F)CC(Cl)Cl
• Canonical SMILES: ClC(CC(Cl)(Cl)F)Cl
• InChI: InChI=1S/C3H3Cl4F/c4-2(5)1-3(6,7)8/h2H,1H2
• InChIKey: IAHLQJBJZKIZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetrachloro-1-fluoropropane
• IUPAC Traditional name: 1,1,3,3-tetrachloro-1-fluoropropane
• Synonyms: 1-Fluoro-1,1,3,3-tetrachloropropane 97%

Database IDs

• MDL Number: MFCD02093298
• PubChem SID: 162083692
• PubChem CID: 2776557

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7006192
• LogD (pH = 7.4): 2.7006192
• Log P: 2.7006192
• Molar Refractivity: 35.9379 cm^3
• Polarizability: 13.849961 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-131°C

Safety Information

• Storage Warning: Irritant