(2E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoic acid

• ChemBase ID: 804933
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: C(=O)(O)/C(=C/c1c(cccc1)Cl)/C#N
• Canonical SMILES: N#C/C(=C\c1ccccc1Cl)/C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
• InChIKey: SPTXWNXTYIDOON-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoic acid
• Synonyms: (2E)-3-(2-CHLOROPHENYL)-2-CYANOACRYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.1538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5754137
• LogD (pH = 7.4): -0.9692217
• Log P: 2.5519896
• Molar Refractivity: 52.9183 cm^3
• Polarizability: 19.794441 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%