3-phenylprop-2-yn-1-ol

• ChemBase ID: 53012
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: C(C#Cc1ccccc1)O
• Canonical SMILES: OCC#Cc1ccccc1
• InChI: InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
• InChIKey: NITUNGCLDSFVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-yn-1-ol
• IUPAC Traditional name: 3-phenylprop-2-yn-1-ol
• Synonyms: 3-Phenyl-2-propyn-1-ol; 3-Phenyl-2-propynol; 3-Phenyl-2-propynyl Alcohol; 3-Phenylpropargyl Alcohol; Phenylpropargyl Alcohol; 3-Phenyl-2-propyne-1-ol; (Hydroxymethyl)phenylacetylene; 1-Hydroxy-3-phenyl-2-propyne; 1-Phenyl-3-hydroxyprop-1-yne; 3-Phenylprop-2-yn-1-ol; 3-Phenyl-2-propyn-1-ol; 3-苯基-2-丙炔-1-醇

Database IDs

• CAS Number: 1504-58-1
• MDL Number: MFCD00040914
• Beilstein Number: 2040911
• PubChem SID: 24881237; 162057775
• PubChem CID: 123115

CALCULATED PROPERTIES

• Acid pKa: 14.118257
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6797401
• LogD (pH = 7.4): 1.67974
• Log P: 1.6797401
• Molar Refractivity: 38.5058 cm^3
• Polarizability: 15.375643 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 129-130 °C/10 mmHg(lit.); 129-130°C/10mm; 129-130°C/10mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.06 g/mL at 25 °C(lit.); 1.078
• Refractive Index: 1.5867; n20/D 1.5850(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 97%; 98+%
• Linear Formula: C6H5C?CCH2OH

DETAILS

Sigma Aldrich - 589306

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - P336300

An phenylacetylene derivative with inhibitory effect on nitrification in soil. It has potential bactericidal and fungicidal activity.

REFERENCES

• Reisch, J. et al.: Arzneim.-Forsch., 17, 816 (1967)
• El-Sayed, S.A.B.: Alex. Sci. Exchange, 24, 327 (1967)