chloro(prop-2-yn-1-yloxy)methanone

• ChemBase ID: 123425
• Molecular Formular: C4H3ClO2
• Molecular Mass: 118.51842
• Monoisotopic Mass: 117.98215702
• SMILES: C(=O)(Cl)OCC#C
• Canonical SMILES: ClC(=O)OCC#C
• InChI: InChI=1S/C4H3ClO2/c1-2-3-7-4(5)6/h1H,3H2
• InChIKey: RAMTXCRMKBFPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(prop-2-yn-1-yloxy)methanone; prop-2-yn-1-yl chloroformate
• IUPAC Traditional name: chloro(prop-2-yn-1-yloxy)methanone; prop-2-yn-1-yl chloroformate
• Synonyms: prop-2-yn-1-yl carbonochloridate; Propargyl chloroformate; 炔丙基氯甲酸酯

Database IDs

• CAS Number: 35718-08-2
• MDL Number: MFCD00270127
• Beilstein Number: 1745399
• PubChem SID: 24853908; 162217778; 24869771
• PubChem CID: 3356829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1573582
• LogD (pH = 7.4): 1.1573582
• Log P: 1.1573582
• Molar Refractivity: 25.706 cm^3
• Polarizability: 9.78508 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-122 °C(lit.)
• Flash Point: 30 °C; 86 °F
• Density: 1.215 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435; n20/D 1.435(lit.)
• Vapor Pressure: 0.65 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-22-23/24-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 96%
• Grade: technical
• Linear Formula: HC≡CCH2OCOCl

DETAILS

Sigma Aldrich - 460923

Packaging
5, 25 mL in glass bottle