2-chlorobutanoic acid

• ChemBase ID: 152575
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: CCC(C(=O)O)Cl
• Canonical SMILES: CCC(C(=O)O)Cl
• InChI: InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
• InChIKey: RVBUZBPJAGZHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobutanoic acid
• IUPAC Traditional name: 2-chlorobutanoic acid
• Synonyms: 2-Chlorobutyric acid; 2-氯丁酸

Database IDs

• CAS Number: 4170-24-5
• EC Number: 224-029-5
• MDL Number: MFCD00021697
• Beilstein Number: 1720944
• PubChem SID: 162246720; 24854402
• PubChem CID: 20137

CALCULATED PROPERTIES

• Acid pKa: 3.7213764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37286937
• LogD (pH = 7.4): -1.8914498
• Log P: 1.4052848
• Molar Refractivity: 26.4148 cm^3
• Polarizability: 10.573734 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C/12 mmHg(lit.); 90-92°C/12mm
• Flash Point: 112°C(233°F)
• Density: 1.190; 1.190 g/mL at 20 °C(lit.)
• Refractive Index: 1.4390; n20/D 1.439

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%
• Linear Formula: CH3CH2CHClCOOH

DETAILS

Sigma Aldrich - 24008

Packaging
25 mL in glass bottle