4-phenylbut-3-yn-2-ol

• ChemBase ID: 112840
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: CC(O)C#Cc1ccccc1
• Canonical SMILES: CC(C#Cc1ccccc1)O
• InChI: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,1H3
• InChIKey: JYOZFNMFSVAZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbut-3-yn-2-ol
• IUPAC Traditional name: 4-phenylbut-3-yn-2-ol
• Synonyms: 3-Hydroxy-1-phenyl-1-butyne; 4-PHENYL-3-BUTYN-2-OL; 4-phenylbut-3-yn-2-ol; 4-Phenyl-3-butyn-2-ol; 3-羟基-1-苯基-1-丁炔; 4-苯基-3-丁炔-2-醇

Database IDs

• CAS Number: 5876-76-6
• MDL Number: MFCD00046651
• PubChem SID: 162097651; 24885033
• PubChem CID: 582962

CALCULATED PROPERTIES

• Acid pKa: 13.914385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0963151
• LogD (pH = 7.4): 2.096315
• Log P: 2.0963151
• Molar Refractivity: 42.9246 cm^3
• Polarizability: 17.22164 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.005; 1.005 g/mL at 25 °C
• Refractive Index: 1.5667; n20/D 1.5667

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26; 26-36-60
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10O

DETAILS

MP Biomedicals - 05226091

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 669288

Packaging
5, 25 g in glass bottle