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

• ChemBase ID: 91604
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: OCC#Cc1cc(ccc1)Cl
• Canonical SMILES: OCC#Cc1cccc(c1)Cl
• InChI: InChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2
• InChIKey: JSWQDMZGLWMJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80151-33-3
• MDL Number: MFCD04039064
• PubChem SID: 162078303
• PubChem CID: 4074324

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.112654
• 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: 17.228788 Å^3
• Polar Surface Area: 20.23 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant