(2Z)-2-cyano-3-(3,4-dichlorophenyl)prop-2-enoic acid

• ChemBase ID: 232499
• Molecular Formular: C10H5Cl2NO2
• Molecular Mass: 242.0582
• Monoisotopic Mass: 240.96973377
• SMILES: C(=C\c1cc(c(cc1)Cl)Cl)(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(c(c1)Cl)Cl)/C(=O)O
• InChI: InChI=1S/C10H5Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(5-13)10(14)15/h1-4H,(H,14,15)/b7-3-
• InChIKey: YIHQQDWZQKQXQE-CLTKARDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(3,4-dichlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-(3,4-dichlorophenyl)prop-2-enoic acid
• Synonyms: (2Z)-2-cyano-3-(3,4-dichlorophenyl)acrylic acid

Database IDs

• MDL Number: MFCD04614700
• PubChem SID: 164288409
• PubChem CID: 7062997

CALCULATED PROPERTIES

• Acid pKa: 1.3895751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27225366
• LogD (pH = 7.4): -0.37200123
• Log P: 3.1560342
• Molar Refractivity: 57.7231 cm^3
• Polarizability: 21.757273 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.868

Product Information

• Purity: 95%