2,3-dichloropropanoic acid

• ChemBase ID: 108382
• Molecular Formular: C3H4Cl2O2
• Molecular Mass: 142.96866
• Monoisotopic Mass: 141.95883473
• SMILES: OC(=O)C(Cl)CCl
• Canonical SMILES: OC(=O)C(CCl)Cl
• InChI: InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)
• InChIKey: GKFWNPPZHDYVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloropropanoic acid
• IUPAC Traditional name: 2,3-dichloropropionic acid
• Synonyms: α,β-DICHLOROPROPIONIC ACID TECHNICAL GRADE; 2,3-Dichloropropionic acid; 2,3-二氯丙酸

Database IDs

• CAS Number: 565-64-0
• EC Number: 209-285-8
• MDL Number: MFCD00021695
• Beilstein Number: 1721427
• PubChem SID: 162095631; 24867736; 24862195
• PubChem CID: 11263

CALCULATED PROPERTIES

• Acid pKa: 3.0224404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2516371
• LogD (pH = 7.4): -2.2814229
• Log P: 1.1904442
• Molar Refractivity: 26.4855 cm^3
• Polarizability: 10.737047 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C

Safety Information

• RTECS: UF0700000
• European Hazard Symbols: Toxic (T)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-24-34-37; R:22-27
• Safety Statements: 26-36/37/39-45; S:28-29-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310; 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 2923 8/PG 3

Product Information

• Purity: ≥97.0% (GC)
• Grade: analytical standard; TECHNICAL
• Packaging: ampule of 1000 mg
• Linear Formula: ClCH2CHClCOOH

DETAILS

MP Biomedicals - 05207163

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 36340

Packaging
25 g in glass bottle