1-(2-phenylethynyl)cyclohexan-1-ol

• ChemBase ID: 295747
• Molecular Formular: C14H16O
• Molecular Mass: 200.27624
• Monoisotopic Mass: 200.12011513
• SMILES: c1ccc(cc1)C#CC1(CCCCC1)O
• Canonical SMILES: OC1(CCCCC1)C#Cc1ccccc1
• InChI: InChI=1S/C14H16O/c15-14(10-5-2-6-11-14)12-9-13-7-3-1-4-8-13/h1,3-4,7-8,15H,2,5-6,10-11H2
• InChIKey: LBEMYSKBSYEVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethynyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-(2-phenylethynyl)cyclohexan-1-ol
• Synonyms: 1-(Phenylethynyl)cyclohexanol; 1-(苯基乙炔基)-1-环己醇

Database IDs

• CAS Number: 20109-09-5
• MDL Number: MFCD00060883
• PubChem SID: 180681278
• PubChem CID: 593776

CALCULATED PROPERTIES

• Acid pKa: 13.13986
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4027793
• LogD (pH = 7.4): 3.4027784
• Log P: 3.4027793
• Molar Refractivity: 59.4096 cm^3
• Polarizability: 23.867392 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°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: 99%