3-cyano-4-ethylbenzoic acid

• ChemBase ID: 241180
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(c1cc(C#N)c(cc1)CC)O
• Canonical SMILES: N#Cc1cc(ccc1CC)C(=O)O
• InChI: InChI=1S/C10H9NO2/c1-2-7-3-4-8(10(12)13)5-9(7)6-11/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: JPLFPDDKQRJMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-ethylbenzoic acid
• IUPAC Traditional name: 3-cyano-4-ethylbenzoic acid
• Synonyms: 3-cyano-4-ethylbenzoic acid

Database IDs

• MDL Number: MFCD20658809
• PubChem SID: 164297090
• PubChem CID: 57935821

CALCULATED PROPERTIES

• Acid pKa: 4.077044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0092468
• LogD (pH = 7.4): -0.6683123
• Log P: 2.444915
• Molar Refractivity: 48.678 cm^3
• Polarizability: 18.095943 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.713

Product Information

• Purity: 95%