5-chloropentanoic acid

• ChemBase ID: 138091
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: C(CCCl)CC(=O)O
• Canonical SMILES: ClCCCCC(=O)O
• InChI: InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
• InChIKey: YSXDKDWNIPOSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropentanoic acid
• IUPAC Traditional name: 5-chlorovaleric acid
• Synonyms: 5-chloropentanoic acid; 5-Chloropentanoic acid; 5-Chlorovaleric acid; 5-氯正戊酸; 5-氯戊酸

Database IDs

• CAS Number: 1119-46-6
• EC Number: 214-279-3
• MDL Number: MFCD00004415
• Beilstein Number: 1745183
• PubChem SID: 24856104; 162232349
• PubChem CID: 14244

CALCULATED PROPERTIES

• Acid pKa: 4.275847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03705685
• LogD (pH = 7.4): -1.6962047
• Log P: 1.2842407
• Molar Refractivity: 31.4523 cm^3
• Polarizability: 12.377938 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 - 20°C; 18 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.170 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.454; n20/D 1.454(lit.)
• Hydrophobicity(logP): 1.106

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Linear Formula: Cl(CH2)4COOH

DETAILS

Sigma Aldrich - 26580

Packaging
10 mL in glass bottle