2-(4-cyanophenoxy)acetic acid

• ChemBase ID: 228287
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: N#Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: BJGOCBAHPWALBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenoxy)acetic acid
• IUPAC Traditional name: P-cyanophenoxyacetic acid
• Synonyms: (4-Cyano-phenoxy)-acetic acid

Database IDs

• CAS Number: 1878-82-6
• MDL Number: MFCD01250758
• PubChem SID: 164284197
• PubChem CID: 736097

CALCULATED PROPERTIES

• Acid pKa: 2.4957097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7416523
• LogD (pH = 7.4): -2.3618734
• Log P: 1.149654
• Molar Refractivity: 44.3274 cm^3
• Polarizability: 17.07618 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%