prop-2-yn-1-yl prop-2-enoate

• ChemBase ID: 151527
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: C=CC(=O)OCC#C
• Canonical SMILES: C=CC(=O)OCC#C
• InChI: InChI=1S/C6H6O2/c1-3-5-8-6(7)4-2/h1,4H,2,5H2
• InChIKey: WPBNLDNIZUGLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl prop-2-enoate
• IUPAC Traditional name: prop-2-yn-1-yl prop-2-enoate
• Synonyms: Acrylic acid propargyl ester; Propargyl acrylate; 2-Propyn-1-yl propenoate; 丙烯酸炔丙酯; 丙烯酸丙炔酯

Database IDs

• CAS Number: 10477-47-1
• EC Number: 233-975-8
• MDL Number: MFCD00078451
• Beilstein Number: 1902961
• PubChem SID: 162245680; 24878664
• PubChem CID: 82655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1402577
• LogD (pH = 7.4): 1.1402577
• Log P: 1.1402577
• Molar Refractivity: 29.6407 cm^3
• Polarizability: 11.218243 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138°C; 142-143 °C(lit.)
• Flash Point: 109.4 °F; 43 °C; 43°C(109°F)
• Density: 0.995; 0.997 g/mL at 25 °C(lit.)
• Refractive Index: 1.4460; n20/D 1.447(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-36/37/38-51/53
• Safety Statements: 16-26-36; 26-28-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H315-H319-H335-H411
• GHS Precautionary statements: P261-P305 + P351 + P338; P273-P305+P351+P338-P302+P352
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 96%, stab. with ca 200ppm BHT; 98%
• Contains: 200 ppm BHT as inhibitor
• Linear Formula: CH2=CHCO2CH2C≡CH

DETAILS

Sigma Aldrich - 543136

Packaging
5, 25 g in glass bottle