2-chloroprop-2-enoic acid

• ChemBase ID: 301847
• Molecular Formular: C3H3ClO2
• Molecular Mass: 106.50772
• Monoisotopic Mass: 105.98215702
• SMILES: C=C(C(=O)O)Cl
• Canonical SMILES: ClC(=C)C(=O)O
• InChI: InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)
• InChIKey: SZTBMYHIYNGYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroprop-2-enoic acid
• IUPAC Traditional name: 2-propenoic acid, 2-chloro-
• Synonyms: 2-Chloroacrylic acid; 2-氯丙烯酸

Database IDs

• CAS Number: 598-79-8
• EC Number: 209-953-9
• MDL Number: MFCD00014336
• Beilstein Number: 1098503

CALCULATED PROPERTIES

• Acid pKa: 3.0287333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5144194
• LogD (pH = 7.4): -2.5491807
• Log P: 0.9218996
• Molar Refractivity: 22.0827 cm^3
• Polarizability: 8.535618 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67°C

Safety Information

• RTECS: AS5952000
• 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: 是
• 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: 98+%