1,1,1,3-tetrachloropropane

• ChemBase ID: 90358
• Molecular Formular: C3H4Cl4
• Molecular Mass: 181.87586
• Monoisotopic Mass: 179.90671085
• SMILES: ClC(CCCl)(Cl)Cl
• Canonical SMILES: ClCCC(Cl)(Cl)Cl
• InChI: InChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2
• InChIKey: UTACNSITJSJFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3-tetrachloropropane
• IUPAC Traditional name: propane, 1,1,1,3-tetrachloro-
• Synonyms: 1,1,1,3-Tetrachloropropane (HC-250fb) 98%

Database IDs

• CAS Number: 1070-78-6
• MDL Number: MFCD00054655
• PubChem SID: 162077173
• PubChem CID: 14056

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.517344
• LogD (pH = 7.4): 2.517344
• Log P: 2.517344
• Molar Refractivity: 35.7186 cm^3
• Polarizability: 13.893382 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35°C
• Boiling Point: 159°C/760mm
• Density: 1.470
• Refractive Index: 1.4794

Safety Information

• Storage Warning: Flammable/Harmful/Irritant