3,3,3-trichloro-2,2-dihydroxypropanoic acid

• ChemBase ID: 112213
• Molecular Formular: C3H3Cl3O4
• Molecular Mass: 209.41252
• Monoisotopic Mass: 207.90969162
• SMILES: OC(=O)C(O)(O)C(Cl)(Cl)Cl
• Canonical SMILES: OC(=O)C(C(Cl)(Cl)Cl)(O)O
• InChI: InChI=1S/C3H3Cl3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)
• InChIKey: IMXRFUZDYLVLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trichloro-2,2-dihydroxypropanoic acid
• IUPAC Traditional name: 3,3,3-trichloro-2,2-dihydroxypropanoic acid
• Synonyms: 2,2-Dihydroxy-3,3,3-trichloropropionic acid; TRICHLORO PYRUVIC ACID; Trichloropyruvic acid hydrate; 2,2-Dihydroxy-3,3,3-trichloropropionic acid; 三氯丙酮酸 水合物; 2,2-二羟基-3,3,3-三氯丙酸

Database IDs

• CAS Number: 73257-73-5
• MDL Number: MFCD00004179
• PubChem SID: 162096904
• PubChem CID: 2723815

CALCULATED PROPERTIES

• Acid pKa: 1.9530057
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.528487
• LogD (pH = 7.4): -2.8367898
• Log P: 0.7090237
• Molar Refractivity: 35.5881 cm^3
• Polarizability: 14.236107 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C3H3Cl3O4

DETAILS

MP Biomedicals - 05222938

MP Biomedicals Rare Chemical collection