2-(3-cyanophenoxy)propanoic acid

• ChemBase ID: 263467
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N#Cc1cc(OC(C(=O)O)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OC(C(=O)O)C
• InChI: InChI=1S/C10H9NO3/c1-7(10(12)13)14-9-4-2-3-8(5-9)6-11/h2-5,7H,1H3,(H,12,13)
• InChIKey: ZFWVOQTUWNNAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenoxy)propanoic acid
• IUPAC Traditional name: 2-(3-cyanophenoxy)propanoic acid
• Synonyms: 2-(3-cyanophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09804773
• PubChem SID: 164319377
• PubChem CID: 20115573

CALCULATED PROPERTIES

• Acid pKa: 2.072448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4562415
• LogD (pH = 7.4): -1.8041923
• Log P: 1.7184182
• Molar Refractivity: 48.8213 cm^3
• Polarizability: 18.905655 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%