3-(4-chlorophenyl)prop-2-yn-1-ol

• ChemBase ID: 91605
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: OCC#Cc1ccc(cc1)Cl
• Canonical SMILES: OCC#Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,7H2
• InChIKey: AARLJMFYTTUPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-chlorophenyl)prop-2-yn-1-ol
• Synonyms: 3-(4-Chlorophenyl)prop-2-yn-1-ol

Database IDs

• CAS Number: 37614-57-6
• MDL Number: MFCD04039065
• PubChem SID: 162078304
• PubChem CID: 4111718

CALCULATED PROPERTIES

• Acid pKa: 14.117716
• 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: 17.22419 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.667

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%