(2Z)-3-chloroprop-2-enoic acid

• ChemBase ID: 140117
• Molecular Formular: C3H3ClO2
• Molecular Mass: 106.50772
• Monoisotopic Mass: 105.98215702
• SMILES: C(=C\Cl)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\Cl
• InChI: InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-
• InChIKey: MHMUCYJKZUZMNJ-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-chloroprop-2-enoic acid
• IUPAC Traditional name: cis-3-chloroacrylic acid
• Synonyms: cis-3-Chloroacrylic acid; cis-3-Chloropropenoic acid; 顺-3-氯代丙烯酸

Database IDs

• CAS Number: 1609-93-4
• EC Number: 216-545-4
• MDL Number: MFCD00004368
• Beilstein Number: 1720278
• PubChem SID: 162234361; 24850634
• PubChem CID: 643794

CALCULATED PROPERTIES

• Acid pKa: 3.2338707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3952711
• LogD (pH = 7.4): -2.5891457
• Log P: 0.8501448
• Molar Refractivity: 22.093 cm^3
• Polarizability: 8.525841 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C; 61-62 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%; 98+%
• Linear Formula: ClCH=CHCO2H

DETAILS

Sigma Aldrich - 177407

Packaging
1, 5 g in glass bottle