1,2,2,3-tetrachloropropane

• ChemBase ID: 92397
• Molecular Formular: C3H4Cl4
• Molecular Mass: 181.87586
• Monoisotopic Mass: 179.90671085
• SMILES: ClCC(Cl)(CCl)Cl
• Canonical SMILES: ClCC(CCl)(Cl)Cl
• InChI: InChI=1S/C3H4Cl4/c4-1-3(6,7)2-5/h1-2H2
• InChIKey: UDPHJTAYHSSOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2,3-tetrachloropropane
• IUPAC Traditional name: propane, 1,2,2,3-tetrachloro-
• Synonyms: 1,2,2,3-TETRACHLOROPROPANE; 1,2,2,3-Tetrachloropropane 99%

Database IDs

• CAS Number: 13116-53-5
• MDL Number: MFCD00039362
• PubChem SID: 162079095
• PubChem CID: 25717

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0680017
• LogD (pH = 7.4): 3.0680017
• Log P: 3.0680017
• Molar Refractivity: 35.1606 cm^3
• Polarizability: 13.876863 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164°C; 87-88°C/50mm

Safety Information

• Storage Warning: Flammable

DETAILS

MP Biomedicals - 05219231

MP Biomedicals Rare Chemical collection