(2E)-3-(3-cyanophenyl)prop-2-enoic acid

• ChemBase ID: 256846
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: N#Cc1cc(/C=C/C(=O)O)ccc1
• Canonical SMILES: N#Cc1cccc(c1)/C=C/C(=O)O
• InChI: InChI=1S/C10H7NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-6H,(H,12,13)/b5-4+
• InChIKey: WEYFZKRRQZYAJI-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-cyanophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-cyanophenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-cyanophenyl)acrylic acid

Database IDs

• CAS Number: 16642-93-6
• MDL Number: MFCD00182407
• PubChem SID: 164312756
• PubChem CID: 13370798

CALCULATED PROPERTIES

• Acid pKa: 2.6388612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7851134
• LogD (pH = 7.4): -1.5125369
• Log P: 1.9921825
• Molar Refractivity: 48.7815 cm^3
• Polarizability: 18.024612 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%