4-(1-cyanocyclopropyl)benzoic acid

• ChemBase ID: 247359
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: C1(CC1)(C#N)c1ccc(C(=O)O)cc1
• Canonical SMILES: N#CC1(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H9NO2/c12-7-11(5-6-11)9-3-1-8(2-4-9)10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: PHSAWENOVYZOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyanocyclopropyl)benzoic acid
• IUPAC Traditional name: 4-(1-cyanocyclopropyl)benzoic acid
• Synonyms: 4-(1-cyanocyclopropyl)benzoic acid

Database IDs

• MDL Number: MFCD19439642
• PubChem SID: 164303269
• PubChem CID: 59556707

CALCULATED PROPERTIES

• Acid pKa: 4.064426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51406646
• LogD (pH = 7.4): -1.1591588
• Log P: 1.9618006
• Molar Refractivity: 50.8744 cm^3
• Polarizability: 19.138706 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%