2-(3-cyanophenoxy)acetic acid

• ChemBase ID: 259967
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: N#Cc1cc(OCC(=O)O)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C9H7NO3/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: UXBVJOUILGIGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenoxy)acetic acid
• IUPAC Traditional name: M-cyanophenoxyacetic acid
• Synonyms: 2-(3-cyanophenoxy)acetic acid

Database IDs

• MDL Number: MFCD00516888
• PubChem SID: 164315877
• PubChem CID: 12222268

CALCULATED PROPERTIES

• Acid pKa: 1.9542392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.086978
• LogD (pH = 7.4): -2.3745806
• Log P: 1.149654
• Molar Refractivity: 44.3274 cm^3
• Polarizability: 17.076923 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%