1-phenylpent-1-yn-3-ol

• ChemBase ID: 141030
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: CCC(C#Cc1ccccc1)O
• Canonical SMILES: CCC(C#Cc1ccccc1)O
• InChI: InChI=1S/C11H12O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3
• InChIKey: QWCMSASONHVIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpent-1-yn-3-ol
• IUPAC Traditional name: 1-phenylpent-1-yn-3-ol
• Synonyms: 1-Phenyl-1-pentyn-3-ol; 1-苯基-1-戊炔-3-醇

Database IDs

• CAS Number: 27975-78-6
• MDL Number: MFCD00041589
• PubChem SID: 24885032; 162235266
• PubChem CID: 11789508

CALCULATED PROPERTIES

• Acid pKa: 13.549477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6188374
• LogD (pH = 7.4): 2.618837
• Log P: 2.6188374
• Molar Refractivity: 47.4486 cm^3
• Polarizability: 19.067862 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: 1.336; 1.336 g/mL at 25 °C
• Refractive Index: 1.559; n20/D 1.559

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12O

DETAILS

Sigma Aldrich - 669261

Packaging
5 g in glass bottle