prop-2-yn-1-yl benzoate

• ChemBase ID: 139448
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: C#CCOC(=O)c1ccccc1
• Canonical SMILES: C#CCOC(=O)c1ccccc1
• InChI: InChI=1S/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h1,3-7H,8H2
• InChIKey: NBDHEMWCIUHARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl benzoate
• IUPAC Traditional name: prop-2-yn-1-yl benzoate
• Synonyms: Prop-2-yn-1-yl benzoate; Propargyl benzoate; 苯酸炔丙酯

Database IDs

• CAS Number: 6750-04-5
• MDL Number: MFCD00996341
• PubChem SID: 24878282; 162233696
• PubChem CID: 336291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2048059
• LogD (pH = 7.4): 2.2048059
• Log P: 2.2048059
• Molar Refractivity: 45.6635 cm^3
• Polarizability: 17.330156 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 225-226 °C(lit.)
• Density: 1.106 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5320(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5CO2CH2C≡CH

DETAILS

Sigma Aldrich - 543985

Packaging
5 g in glass bottle