5-(3-cyanophenoxy)pentanoic acid

• ChemBase ID: 273321
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N#Cc1cc(OCCCCC(=O)O)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OCCCCC(=O)O
• InChI: InChI=1S/C12H13NO3/c13-9-10-4-3-5-11(8-10)16-7-2-1-6-12(14)15/h3-5,8H,1-2,6-7H2,(H,14,15)
• InChIKey: QASZYBYQWJDDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyanophenoxy)pentanoic acid
• IUPAC Traditional name: 5-(3-cyanophenoxy)pentanoic acid
• Synonyms: 5-(3-cyanophenoxy)pentanoic acid

Database IDs

• MDL Number: MFCD11192993
• PubChem SID: 164329231
• PubChem CID: 28971805

CALCULATED PROPERTIES

• Acid pKa: 3.5641336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18995738
• LogD (pH = 7.4): -1.2353252
• Log P: 2.1198967
• Molar Refractivity: 58.3828 cm^3
• Polarizability: 22.571583 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.989

Product Information

• Purity: 95%