(2Z)-2-cyano-3-[4-(propan-2-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 232476
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: C(=C\c1ccc(cc1)C(C)C)(\C(=O)O)/C#N
• Canonical SMILES: CC(c1ccc(cc1)/C=C(\C(=O)O)/C#N)C
• InChI: InChI=1S/C13H13NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H,15,16)/b12-7-
• InChIKey: MFDAAQBTCZHEOT-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-[4-(propan-2-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-(4-isopropylphenyl)prop-2-enoic acid
• Synonyms: (2Z)-2-cyano-3-(4-isopropylphenyl)acrylic acid

Database IDs

• CAS Number: 25554-21-6
• MDL Number: MFCD01910102
• PubChem SID: 164288386
• PubChem CID: 2461727

CALCULATED PROPERTIES

• Acid pKa: 2.3763402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21286224
• LogD (pH = 7.4): -0.32281756
• Log P: 3.192954
• Molar Refractivity: 62.3043 cm^3
• Polarizability: 23.318932 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.989

Product Information

• Purity: 95%