(2E)-3-(4-cyanophenyl)prop-2-enoic acid

• ChemBase ID: 44270
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1c(ccc(c1)/C=C/C(=O)O)C#N
• Canonical SMILES: N#Cc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C10H7NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+
• InChIKey: USVZQKYCNGNRBV-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-cyanophenyl)prop-2-enoic acid; 3-(4-cyanophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-cyanophenyl)prop-2-enoic acid; 3-(4-cyanophenyl)prop-2-enoic acid
• Synonyms: 3-(4-Cyanophenyl)acrylic acid; trans-3-(4-Cyanophenyl)prop-2-enoic acid; (2E)-3-(4-Cyanophenyl)acrylic acid; trans-4-Cyanocinnamic acid 98%

Database IDs

• CAS Number: 16642-94-7; 18664-39-6
• MDL Number: MFCD00016845
• PubChem SID: 162049033
• PubChem CID: 735786

CALCULATED PROPERTIES

• Acid pKa: 3.1809657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30297002
• LogD (pH = 7.4): -1.4565487
• Log P: 1.9921825
• Molar Refractivity: 48.7815 cm^3
• Polarizability: 18.024439 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-248°C; 250 - 252°C
• Hydrophobicity(logP): 1.672

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%