3-chloropropanoic acid

• ChemBase ID: 123385
• Molecular Formular: C3H5ClO2
• Molecular Mass: 108.5236
• Monoisotopic Mass: 107.99780708
• SMILES: C(=O)(CCCl)O
• Canonical SMILES: OC(=O)CCCl
• InChI: InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
• InChIKey: QEYMMOKECZBKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropanoic acid
• IUPAC Traditional name: 3-chloropropionic acid
• Synonyms: 3-chloropropanoic acid; 3-Chloropropionic acid; 3-氯丙酸

Database IDs

• CAS Number: 107-94-8
• EC Number: 203-534-4
• MDL Number: MFCD00002764
• Beilstein Number: 1098495
• Merck Index: 142159
• PubChem SID: 162217738; 24848067
• PubChem CID: 7899

CALCULATED PROPERTIES

• Acid pKa: 3.7245364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.22409
• LogD (pH = 7.4): -2.7444103
• Log P: 0.55101085
• Molar Refractivity: 22.0963 cm^3
• Polarizability: 8.773258 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40 °C(lit.); 37-41°C
• Boiling Point: 203-205 °C(lit.); 203-205°C
• Flash Point: 110 °C; 122°C(251°F); 230 °F
• Density: 1.270

Safety Information

• RTECS: UE8750000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34; 35
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClCH2CH2COOH

DETAILS

Sigma Aldrich - 132691

Packaging
100, 500 g in glass bottle