3-(6-chloropyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 235956
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: n1c(Cl)ccc(/C=C/C(=O)O)c1
• Canonical SMILES: OC(=O)/C=C/c1ccc(nc1)Cl
• InChI: InChI=1S/C8H6ClNO2/c9-7-3-1-6(5-10-7)2-4-8(11)12/h1-5H,(H,11,12)
• InChIKey: NOCOZQLIBKEIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloropyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(6-chloropyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(6-chloropyridin-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD08669482
• PubChem SID: 164291866
• PubChem CID: 19995967

CALCULATED PROPERTIES

• Acid pKa: 3.489439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26296046
• LogD (pH = 7.4): -1.6370144
• Log P: 1.7426357
• Molar Refractivity: 46.7691 cm^3
• Polarizability: 17.28096 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%