4,4,4-trichloro-3-hydroxybutanoic acid

• ChemBase ID: 87140
• Molecular Formular: C4H5Cl3O3
• Molecular Mass: 207.4397
• Monoisotopic Mass: 205.93042706
• SMILES: O=C(CC(C(Cl)(Cl)Cl)O)O
• Canonical SMILES: OC(C(Cl)(Cl)Cl)CC(=O)O
• InChI: InChI=1S/C4H5Cl3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)
• InChIKey: PNRIZWCHOZUISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trichloro-3-hydroxybutanoic acid
• IUPAC Traditional name: 4,4,4-trichloro-3-hydroxybutanoic acid
• Synonyms: 4,4,4-trichloro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD00033277
• PubChem SID: 162074256
• PubChem CID: 230088

CALCULATED PROPERTIES

• Acid pKa: 3.1691763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4748515
• LogD (pH = 7.4): -2.6193705
• Log P: 0.83134204
• Molar Refractivity: 38.67 cm^3
• Polarizability: 15.245383 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true