triphenylprop-2-yn-1-ol

• ChemBase ID: 140164
• Molecular Formular: C21H16O
• Molecular Mass: 284.35114
• Monoisotopic Mass: 284.12011513
• SMILES: c1ccc(cc1)C#CC(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C#Cc1ccccc1
• InChI: InChI=1S/C21H16O/c22-21(19-12-6-2-7-13-19,20-14-8-3-9-15-20)17-16-18-10-4-1-5-11-18/h1-15,22H
• InChIKey: VWRQCJRTHKUVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenylprop-2-yn-1-ol
• IUPAC Traditional name: triphenylprop-2-yn-1-ol
• Synonyms: 1,1,3-Triphenyl-2-propyn-1-ol; 1,1,3-Triphenylpropargyl alcohol; 1,1,3-Triphenylpropargyl alcohol; 1,1,3-三苯基-2-丙炔-1-醇; 1,1,3-三苯基-2-丙炔醇; 1,1,3-三苯基炔丙基醇

Database IDs

• CAS Number: 1522-13-0
• MDL Number: MFCD00004449
• PubChem SID: 24847195; 162234408
• PubChem CID: 137058

CALCULATED PROPERTIES

• Acid pKa: 11.752449
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.973502
• LogD (pH = 7.4): 4.973483
• Log P: 4.9735026
• Molar Refractivity: 87.4918 cm^3
• Polarizability: 34.637146 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.); 80-82°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39; 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5C≡CC(C6H5)2OH

DETAILS

Sigma Aldrich - 115002

Packaging
5 g in glass bottle