6-chlorohexanoic acid

• ChemBase ID: 286975
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: OC(=O)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)O
• InChI: InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
• InChIKey: XWWKSLXUVZVGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chlorohexanoic acid
• IUPAC Traditional name: hexanoic acid, 6-chloro-
• Synonyms: 6-Chlorohexanoic acid

Database IDs

• CAS Number: 4224-62-8
• MDL Number: MFCD00061103
• PubChem SID: 180672506
• PubChem CID: 20209

CALCULATED PROPERTIES

• Acid pKa: 4.4570656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64962906
• LogD (pH = 7.4): -1.1145599
• Log P: 1.7288094
• Molar Refractivity: 36.0533 cm^3
• Polarizability: 14.193738 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%