prop-2-en-1-yl 2-chloroacetate

• ChemBase ID: 147386
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: C=CCOC(=O)CCl
• Canonical SMILES: ClCC(=O)OCC=C
• InChI: InChI=1S/C5H7ClO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2
• InChIKey: VMBJJCDVORDOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-chloroacetate
• IUPAC Traditional name: prop-2-en-1-yl 2-chloroacetate
• Synonyms: Allyl chloroacetate; Chloroacetic acid allyl ester; Allyl 2-chloroacetate; 氯乙酸烯丙酯

Database IDs

• CAS Number: 2916-14-5
• EC Number: 220-839-8
• MDL Number: MFCD00058936
• Beilstein Number: 1747000
• PubChem SID: 162241574; 24864152
• PubChem CID: 76206

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.191142
• LogD (pH = 7.4): 1.191142
• Log P: 1.191142
• Molar Refractivity: 31.3287 cm^3
• Polarizability: 12.362 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-164°C; 164 °C/265 mmHg(lit.)
• Flash Point: 141.8 °F; 61 °C; 61°C(141°F)
• Density: 1.159 g/mL at 25 °C(lit.); 1.160
• Refractive Index: 1.4450; n20/D 1.446(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClCH2CO2CH2CH=CH2

DETAILS

Sigma Aldrich - 392944

Packaging
10 mL in glass bottle
50 mL in poly bottle