2-(3-cyanophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 286080
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: C1(C(C1)c1cc(C#N)ccc1)C(=O)O
• Canonical SMILES: N#Cc1cccc(c1)C1CC1C(=O)O
• InChI: InChI=1S/C11H9NO2/c12-6-7-2-1-3-8(4-7)9-5-10(9)11(13)14/h1-4,9-10H,5H2,(H,13,14)
• InChIKey: JEPNFLRZCVLACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3-cyanophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3-cyanophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068248
• PubChem SID: 180671611
• PubChem CID: 43810275

CALCULATED PROPERTIES

• Acid pKa: 2.7392378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8598363
• LogD (pH = 7.4): -1.6651393
• Log P: 1.8333697
• Molar Refractivity: 50.4081 cm^3
• Polarizability: 19.312313 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.381

Product Information

• Purity: 95%