CAS 383-62-0 Acetic acid, 2-chloro-2,2-difluoro-, ethyl ester (HCID 67843)

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Basic information

CAS: 383-62-0
Standard SMILES: CCOC(=O)C(F)(F)Cl
InChIKey: GVCAWQUJCHZRCB-UHFFFAOYSA-N
Molecular formula: C4H5ClF2O2
Average molar mass: 158.53 g/mol
Monoisotopic mass: 157.99461352

Names & identifiers

Preferred name: Acetic acid, 2-chloro-2,2-difluoro-, ethyl ester
IUPAC: ethyl 2-chloro-2,2-difluoroacetate
English name: Chlorodifluoroacetic acid ethyl ester
Molecular formula: C4H5ClF2O2
Molecular weight: 158.53

Names & synonyms

Ethyl chlorodifluoroacetate383-62-0ethyl 2-chloro-2,2-difluoroacetateEthyl chlorodifluoroethanoateAcetic acid, chlorodifluoro-, ethyl esterAcetic acid, 2-chloro-2,2-difluoro-, ethyl esterEINECS 206-850-0NSC 62664DTXSID7059935GVCAWQUJCHZRCB-UHFFFAOYSA-RefChem:552136DTXCID1039472

Show more names

DifluorochlorateEthylchlorodifluoroacetate,98%Ethyl chloroacetatetwo fluorineEthyl chlorodifluoroacetate 98%Ethyl Chlorodifluoroacetate >chlorodifluoro-aceticaciethylester

206-850-0InChI=1/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3Chlorodifluoroacetic Acid Ethyl EsterC4H5ClF2O2ethyl chloro(difluoro)acetateethyl difluorochloroacetateMFCD00013662NSC-62664

Database identifiers

CAS: 383-62-0
PubChem CID: 67843
DTXSID: DTXSID7059935
UNII: T9UF4Y3QMS
EC Number

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 115

Physicochemical properties

Boiling point: 96 · 96-97.5 °C (lit.)
Density: 1.252 g/mL · 1.252 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.358(lit.)
Flash point: 65 °F · 65 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Ethyl Acetate (Sparingly)
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 1.252 · 1.252
Sensitive: Moisture Sensitive
BRN: 1761413 · 1761413
InChI: InChI=1S/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKey: GVCAWQUJCHZRCB-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(Cl)(F)F
CAS DataBase Reference: 383 · 383-62-0(CAS DataBase Reference)
EPA Substance Registry System

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2924 3/PG 2
hs_code: 29159000
risk_code: 11-34-20/21/22
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: F,C,Xi
hazard_note: Flammable
safety_code: 16-26-27-36/37/39-45
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225-H314
Limited Quantities: 1.0 L (0.3 gallon) (liquid)

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetic acid, 2-chloro-2,2-difluoro-, ethyl ester: ACTIVE

Applications

UsesEthyl chlorodifluoroacetate (ECDFA) may be used as a starting reagent in the synthesis of 3-gem-difluoro-2-ethoxy allylic alcohols.

General DescriptionEthyl chlorodifluoroacetate (ECDFA) undergoes Reformatskii reaction with various aldehydes in DMF. It reacts with phenylacetylene to afford ethyl α,αdifluoro-4-phenyl-3-butenoates.