4,4,4-trichlorobutanoic acid

• ChemBase ID: 74267
• Molecular Formular: C4H5Cl3O2
• Molecular Mass: 191.4403
• Monoisotopic Mass: 189.93551244
• SMILES: OC(=O)CCC(Cl)(Cl)Cl
• Canonical SMILES: OC(=O)CCC(Cl)(Cl)Cl
• InChI: InChI=1S/C4H5Cl3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
• InChIKey: KXPULUVMTDIQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trichlorobutanoic acid
• IUPAC Traditional name: 4,4,4-trichlorobutanoic acid
• Synonyms: 4,4,4-Trichlorobutyric acid; 4,4,4-Trichlorobutyric acid; 4,4,4-trichlorobutanoic acid; 4,4,4-三氯丁酸

Database IDs

• CAS Number: 2345-32-6
• EC Number: 219-065-3
• MDL Number: MFCD00100736
• PubChem SID: 162039186
• PubChem CID: 75365

CALCULATED PROPERTIES

• Acid pKa: 3.210969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5350028
• LogD (pH = 7.4): -1.7115133
• Log P: 1.7319801
• Molar Refractivity: 37.1593 cm^3
• Polarizability: 14.504893 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-44°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%