2-(2-cyanophenoxy)acetic acid

• ChemBase ID: 44619
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1ccc(c(c1)OCC(=O)O)C#N
• Canonical SMILES: N#Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C9H7NO3/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: FNJPHLBTJIHHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6574-95-4
• MDL Number: MFCD02257373
• PubChem SID: 162049382
• PubChem CID: 2064021

CALCULATED PROPERTIES

• Acid pKa: 1.6511141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.209828
• LogD (pH = 7.4): -2.3772018
• Log P: 1.149654
• Molar Refractivity: 44.3274 cm^3
• Polarizability: 17.078922 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 182 °C; 181-182°C; 182 - 184°C
• Hydrophobicity(logP): 1.108

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%