4-chlorobutanoic acid

• ChemBase ID: 106898
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: OC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)O
• InChI: InChI=1S/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
• InChIKey: IPLKGJHGWCVSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobutanoic acid
• IUPAC Traditional name: butanoic acid, 4-chloro-
• Synonyms: γ-CHLOROBUTYRIC ACID; 4-Chlorobutyric acid; 4-氯丁酸

Database IDs

• CAS Number: 627-00-9
• EC Number: 210-977-7
• MDL Number: MFCD00002818
• Beilstein Number: 1700264
• PubChem SID: 162087240; 24892552; 24854404
• PubChem CID: 12300

CALCULATED PROPERTIES

• Acid pKa: 4.044827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62682223
• LogD (pH = 7.4): -2.2931242
• Log P: 0.839672
• Molar Refractivity: 26.8513 cm^3
• Polarizability: 10.569953 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-16 °C(lit.)
• Boiling Point: 196 °C/22 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.24 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.); n20/D 1.452

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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 2

Product Information

• Purity: ≥98.0% (T); 99%
• Grade: purum
• Linear Formula: Cl(CH2)3COOH

DETAILS

MP Biomedicals - 05201799

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C29835

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 24011

Caution
discolor to brown-yellow on storage