but-3-yn-1-yl chloroformate

• ChemBase ID: 138861
• Molecular Formular: C5H5ClO2
• Molecular Mass: 132.545
• Monoisotopic Mass: 131.99780708
• SMILES: C#CCCOC(=O)Cl
• Canonical SMILES: ClC(=O)OCCC#C
• InChI: InChI=1S/C5H5ClO2/c1-2-3-4-8-5(6)7/h1H,3-4H2
• InChIKey: SFGWUXNQJVLABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-1-yl chloroformate
• IUPAC Traditional name: but-3-yn-1-yl chloroformate
• Synonyms: 3-Butyn-1-yl chloroformate; 3-丁炔-1-基氯甲酸酯

Database IDs

• CAS Number: 190774-49-3
• MDL Number: MFCD01863589
• PubChem SID: 24872690; 162233112
• PubChem CID: 4066094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4460193
• LogD (pH = 7.4): 1.4460193
• Log P: 1.4460193
• Molar Refractivity: 30.461 cm^3
• Polarizability: 11.590437 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149 °C(lit.)
• Density: 1.166 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443(lit.)
• Vapor Pressure: 1.78 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3390 6.1/PG 1

Product Information

• Purity: 98%
• Linear Formula: ClCO2CH2CH2C≡CH

DETAILS

Sigma Aldrich - 496111

Packaging
1 g in glass bottle