trichloroprop-2-enoic acid

• ChemBase ID: 80983
• Molecular Formular: C3HCl3O2
• Molecular Mass: 175.39784
• Monoisotopic Mass: 173.90421231
• SMILES: O=C(C(=C(Cl)Cl)Cl)O
• Canonical SMILES: ClC(=C(C(=O)O)Cl)Cl
• InChI: InChI=1S/C3HCl3O2/c4-1(2(5)6)3(7)8/h(H,7,8)
• InChIKey: WMUBNWIGNSIRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroprop-2-enoic acid
• IUPAC Traditional name: trichloroprop-2-enoic acid
• Synonyms: 2,3,3-Trichloroacrylic acid; Trichloropropenoic acid; Trichloroacrylic acid; 三氯丙烯酸

Database IDs

• CAS Number: 2257-35-4
• EC Number: 218-856-0
• MDL Number: MFCD00015455
• Beilstein Number: 1754536
• PubChem SID: 162068102
• PubChem CID: 16742

CALCULATED PROPERTIES

• Acid pKa: 1.8345679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6149865
• LogD (pH = 7.4): -1.8492613
• Log P: 1.676228
• Molar Refractivity: 42.4823 cm^3
• Polarizability: 12.507453 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: Corrosive
• 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%; 98%