2-(4-cyanophenyl)acetic acid

• ChemBase ID: 141910
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1cc(ccc1CC(=O)O)C#N
• Canonical SMILES: N#Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
• InChIKey: WEBXRQONNWEETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenyl)acetic acid
• IUPAC Traditional name: (4-cyanophenyl)acetic acid
• Synonyms: 2-(4-cyanophenyl)acetic acid; 4-Cyanophenylacetic acid; 4-氰基苯乙酸

Database IDs

• CAS Number: 5462-71-5
• EC Number: 226-753-7
• MDL Number: MFCD06798066
• PubChem SID: 162236143; 24882554
• PubChem CID: 79587

CALCULATED PROPERTIES

• Acid pKa: 2.5850997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3539009
• LogD (pH = 7.4): -2.0404391
• Log P: 1.4670902
• Molar Refractivity: 43.0872 cm^3
• Polarizability: 16.360352 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C; 150-152°C; 150-154 °C(lit.)
• Hydrophobicity(logP): 0.847

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-36/38
• Safety Statements: 26; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 633453

Packaging
1, 5 g in glass bottle