(2Z)-2-chloro-3-phenylprop-2-enoic acid

• ChemBase ID: 72065
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C(=C\c1ccccc1)(/C(=O)O)\Cl
• Canonical SMILES: Cl/C(=C\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C9H7ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-
• InChIKey: IWZNLKUVIIFUOG-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-chloro-3-phenylprop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-chloro-3-phenylprop-2-enoic acid
• Synonyms: (2Z)-2-Chloro-3-phenylacrylic acid

Database IDs

• PubChem SID: 162103967
• PubChem CID: 5374877

CALCULATED PROPERTIES

• Acid pKa: 3.546803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5784027
• LogD (pH = 7.4): -0.8358341
• Log P: 2.5250385
• Molar Refractivity: 47.8512 cm^3
• Polarizability: 18.051796 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT