3-(2-chlorophenyl)prop-2-yn-1-ol

• ChemBase ID: 91603
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: OCC#Cc1ccccc1Cl
• Canonical SMILES: OCC#Cc1ccccc1Cl
• InChI: InChI=1S/C9H7ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,7H2
• InChIKey: VPTSXDNZKHJDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(2-chlorophenyl)prop-2-yn-1-ol
• Synonyms: 3-(2-Chlorophenyl)prop-2-yn-1-ol

Database IDs

• CAS Number: 80151-26-4
• MDL Number: MFCD04039063
• PubChem SID: 162078302
• PubChem CID: 4111717

CALCULATED PROPERTIES

• Acid pKa: 14.082057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2837846
• LogD (pH = 7.4): 2.2837846
• Log P: 2.2837846
• Molar Refractivity: 43.3106 cm^3
• Polarizability: 17.239624 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant