3-(1-cyanoethyl)benzoic acid

• ChemBase ID: 68433
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(c1cc(ccc1)C(C)C#N)O
• Canonical SMILES: N#CC(c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
• InChIKey: IRYIYPWRXROPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyanoethyl)benzoic acid
• IUPAC Traditional name: 3-(1-cyanoethyl)benzoic acid
• Synonyms: 3-(1-Cyanoethyl)benzoic acid; 3-(1-Cyanoethyl)benzoic acid; 3-(1-氰乙基)苯甲酸

Database IDs

• CAS Number: 5537-71-3
• EC Number: 226-897-0
• MDL Number: MFCD00002520
• PubChem SID: 162034164; 24852594
• PubChem CID: 98370

CALCULATED PROPERTIES

• Acid pKa: 4.029303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38814276
• LogD (pH = 7.4): -1.2725097
• Log P: 1.8695122
• Molar Refractivity: 48.1756 cm^3
• Polarizability: 18.023676 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.); 145-148°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-43
• Safety Statements: 24-26-37/39-60; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H317; H302-H317-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3CH(CN)C6H4CO2H

DETAILS

Sigma Aldrich - 209805

Packaging
5 g in glass bottle