CAS 74503-07-4 Allyl chlorooxoacetate (HCID 3018516)

Substructure search Find similar structures

Basic information

CAS: 74503-07-4
Standard SMILES: C=CCOC(=O)C(=O)Cl
InChIKey: HNOLIWBAJVIBOU-UHFFFAOYSA-N
Molecular formula: C5H5ClO3
Average molar mass: 148.54 g/mol
Monoisotopic mass: 147.9927217

Names & identifiers

Preferred name: Allyl chlorooxoacetate
IUPAC: prop-2-enyl 2-chloro-2-oxoacetate
English name: allyl chlorooxoacetate
Molecular formula: C5H5ClO3
Molecular weight: 148.54

Names & synonyms

Allyl chlorooxoacetateEINECS 277-900-7RefChem:554852277-900-774503-07-4allyl 2-chloro-2-oxoacetateprop-2-enyl 2-chloro-2-oxoacetateAcetic acid,2-chloro-2-oxo-, 2-propen-1-yl esterallyl oxalyl chlorideMFCD08274650allyloxyoxalyl chlorideProp-2-en-1-yl chloro(oxo)acetate

Show more names

Allyl oxalyl chloride 97%acylchloroenepropyl esterOxaloyl chloride allyl ester2-Propen-1-yloxy chloroacetateOxochloroacetic acid allyl esterOxalic acid monoallyl ester chloride

Acetic acid, 2-chloro-2-oxo-, 2-propen-1-yl esterAS-75986CTK5D9969allyl oxalochlorideAMY22116allyl chloroglyoxylateFT-0705370Allyl oxalyl chloride, 97%

Database identifiers

CAS: 74503-07-4
PubChem CID: 3018516
DTXSID: DTXSID90996004
EC Number: 277-900-7
Nikkaji: J349.414D

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 141

Physicochemical properties

Boiling point: 50 · 50-51 °C(Press: 12 Torr)
Density: 1.213 g/mLat · 1.213g/mLat 25℃
refractive index: 20 · n20/D 1.443
Flash point: 56 °C · 56°C
form: liquid
InChI: InChI=1S/C5H5ClO3/c1-2-3-9-5(8)4(6)7/h2H,1,3H2
InChIKey: HNOLIWBAJVIBOU-UHFFFAOYSA-N
SMILES: C(OCC=C)(=O)C(Cl)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS07
Signal word: Danger
Hazard statements: 226 · H226-H302-H314
Precautionary statements: 210 · P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338
Hazard Codes: C
Risk Statements: 22 · 22-34

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

wgk: 3
ridadr: UN 2920 3(8) / PGII
risk_code: 22-34
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS07
hazard_code: C
safety_code: 26-36/37/39-45
Storage Class: 3 - Flammable liquids
Hazard statements: H226-H302-H314
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 3Skin Corr. 1B
Precautionary statements: P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 2 items

DescriptionAllyl chlorooxoacetate is a pharmaceutical intermediate compound for the preparation of Sulopenem, which is an orally active parenteral penem antibiotic used for the treatment of urinary tract infections and intra-abdominal infections caused by multi-drug resistance.

UsesAllyl Oxalyl Chloride can be prepared to be used as pesticides and fungicides.