2,2-dichloropropanoic acid

• ChemBase ID: 108878
• Molecular Formular: C3H4Cl2O2
• Molecular Mass: 142.96866
• Monoisotopic Mass: 141.95883473
• SMILES: CC(Cl)(Cl)C(=O)O
• Canonical SMILES: OC(=O)C(Cl)(Cl)C
• InChI: InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
• InChIKey: NDUPDOJHUQKPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloropropanoic acid
• IUPAC Traditional name: dalapon
• Synonyms: α,α-DICHLOROPROPIONIC ACID; 2,2-Dichloropropionic acid; Dalapon; Dalapon; 2,2-Dichloropropionic acid; 2,2-dichloropropanoic acid; 2,2-二氯丙酸; 茅草枯; 茅草枯; 2,2-二氯丙酸

Database IDs

• CAS Number: 127-20-8; 75-99-0
• EC Number: 200-923-0
• MDL Number: MFCD00004178
• Beilstein Number: 1750149
• PubChem SID: 162094430; 24867893; 24855182; 24861844
• PubChem CID: 6418

CALCULATED PROPERTIES

• Acid pKa: 2.6257284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2529217
• LogD (pH = 7.4): -1.970297
• Log P: 1.5351396
• Molar Refractivity: 27.623 cm^3
• Polarizability: 10.750083 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.389 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)
• Hydrophobicity(logP): 1.511

Safety Information

• RTECS: UF0690000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 38-41-52/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 90%; 95%
• Grade: analytical standard; PESTANAL®, analytical standard; technical grade
• Packaging: ampule of 100 mg
• Linear Formula: CH3CCl2CO2H

DETAILS

MP Biomedicals - 05209072

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252107

Packaging
5 g in glass bottle

Sigma Aldrich - 35562

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH