3-(4-chlorophenyl)prop-2-ynoic acid

• ChemBase ID: 291727
• Molecular Formular: C9H5ClO2
• Molecular Mass: 180.5878
• Monoisotopic Mass: 179.99780708
• SMILES: O=C(O)C#Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C#Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H5ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
• InChIKey: HXUUKDJAFBRYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)prop-2-ynoic acid
• Synonyms: 3-(4-Chlorophenyl)propiolic acid

Database IDs

• CAS Number: 3240-10-6
• MDL Number: MFCD00046550
• PubChem SID: 180677258
• PubChem CID: 18607

CALCULATED PROPERTIES

• Acid pKa: 2.3414571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24857607
• LogD (pH = 7.4): -0.7605649
• Log P: 2.7562485
• Molar Refractivity: 43.2531 cm^3
• Polarizability: 17.157707 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%