(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 82859
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: O(c1ccccc1)CC#C
• Canonical SMILES: C#CCOc1ccccc1
• InChI: InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
• InChIKey: AIQRJSXKXVZCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: (prop-2-yn-1-yloxy)benzene
• Synonyms: 3-Phenoxy-1-propyne; Phenyl propargyl ether; 3-Phenoxyprop-1-yne; Phenyl propargyl ether; (Prop-2-yn-1-yloxy)benzene; 3-苯氧基-1-丙炔; 苯基炔丙基醚

Database IDs

• CAS Number: 13610-02-1
• EC Number: 237-095-5
• MDL Number: MFCD00048107
• Beilstein Number: 2040910
• PubChem SID: 24887390; 162069978
• PubChem CID: 83613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0436575
• LogD (pH = 7.4): 2.0436575
• Log P: 2.0436575
• Molar Refractivity: 40.1014 cm^3
• Polarizability: 15.444525 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 89-90°C/14mm
• Flash Point: 168.8 °F; 76 °C; 76°C; 76°C(169°F)
• Density: 1.030; 1.030 g/mL at 20 °C(lit.)
• Refractive Index: 1.5330; 1.5350; n20/D 1.535

Safety Information

• Storage Warning: Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 97%; 98+%
• Grade: technical
• Linear Formula: HC≡CCH2OC6H5

DETAILS

Sigma Aldrich - 78960

Packaging
10 mL in glass bottle