1,3-diphenylprop-2-yn-1-ol

• ChemBase ID: 141100
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: c1ccc(cc1)C#CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)C#Cc1ccccc1
• InChI: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15-16H
• InChIKey: DZZWMODRWHHWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenylprop-2-yn-1-ol
• IUPAC Traditional name: 1,3-diphenylprop-2-yn-1-ol
• Synonyms: 1,3-Diphenylpropargyl alcohol; 1,3-Diphenyl-2-propyn-1-ol; 1,3-二苯基丙炔醇; 1,3-二苯基-2-丙炔-1-醇

Database IDs

• CAS Number: 1817-49-8
• MDL Number: MFCD06654198
• PubChem SID: 162235335
• PubChem CID: 296659

CALCULATED PROPERTIES

• Acid pKa: 12.76195
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4639802
• LogD (pH = 7.4): 3.4639783
• Log P: 3.4639802
• Molar Refractivity: 62.7886 cm^3
• Polarizability: 25.004292 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.099; 1.099 g/mL at 25 °C
• Refractive Index: 1.618; n20/D 1.618

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36-51/53
• Safety Statements: 26-57; 26-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319; H319-H411-H401
• GHS Precautionary statements: P280-P273-P264-P305+P351+P338-P337+P313-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 90%; tech. 90%
• Empirical Formula (Hill Notation): C15H12O

DETAILS

Sigma Aldrich - 669237

Packaging
1, 5 g in glass bottle