1-(3-chlorophenoxy)but-3-yn-2-ol

• ChemBase ID: 296060
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C#CC(COc1cccc(c1)Cl)O
• Canonical SMILES: C#CC(COc1cccc(c1)Cl)O
• InChI: InChI=1S/C10H9ClO2/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h1,3-6,9,12H,7H2
• InChIKey: CEZMXOXWZYDVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenoxy)but-3-yn-2-ol
• IUPAC Traditional name: 1-(3-chlorophenoxy)but-3-yn-2-ol
• Synonyms: 1-(3-Chlorophenoxy)-3-butyn-2-ol; 1-(3-氯苯氧基)-2-羟丁-3-炔

Database IDs

• CAS Number: 86912-84-7
• MDL Number: MFCD09909563
• PubChem SID: 180681591
• PubChem CID: 13145644

CALCULATED PROPERTIES

• Acid pKa: 12.930666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0173674
• LogD (pH = 7.4): 2.0173662
• Log P: 2.0173674
• Molar Refractivity: 50.8687 cm^3
• Polarizability: 19.775791 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%