2-(3-cyanophenyl)acetic acid

• ChemBase ID: 141977
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1cc(cc(c1)C#N)CC(=O)O
• Canonical SMILES: N#Cc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
• InChIKey: ZNXMNKGBHYVNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenyl)acetic acid
• IUPAC Traditional name: M-cyanophenylacetic acid
• Synonyms: 2-(3-cyanophenyl)acetic acid; 3-Cyanophenylacetic acid; 3-氰基苯乙酸

Database IDs

• CAS Number: 1878-71-3
• MDL Number: MFCD06411079
• PubChem SID: 24882657; 162236209
• PubChem CID: 1519397

CALCULATED PROPERTIES

• Acid pKa: 2.270664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5861108
• LogD (pH = 7.4): -2.051603
• Log P: 1.4670902
• Molar Refractivity: 43.0872 cm^3
• Polarizability: 16.360394 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117 °C(lit.); 117 - 119°C
• Hydrophobicity(logP): 0.847

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 640662

Packaging
1, 5 g in glass bottle