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

• ChemBase ID: 284166
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: C1(CC1)(C(=O)O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C11H9NO2/c12-7-8-2-1-3-9(6-8)11(4-5-11)10(13)14/h1-3,6H,4-5H2,(H,13,14)
• InChIKey: ICGZKUFFMLSNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19693228
• PubChem SID: 180669697
• PubChem CID: 68030344

CALCULATED PROPERTIES

• Acid pKa: 2.2942932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9349665
• LogD (pH = 7.4): -1.4157338
• Log P: 2.102365
• Molar Refractivity: 50.3605 cm^3
• Polarizability: 19.31058 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%