CAS 40258-80-8 1-Chloroethyl pivalate (HCID 3016174)

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Basic information

CAS: 40258-80-8
Standard SMILES: CC(Cl)OC(=O)C(C)(C)C
InChIKey: VQEZDLXEVJCRMO-UHFFFAOYSA-N
Molecular formula: C7H13ClO2
Average molar mass: 164.63 g/mol
Monoisotopic mass: 164.06040734

Names & identifiers

Preferred name: 1-Chloroethyl pivalate
IUPAC: 1-chloroethyl 2,2-dimethylpropanoate
English name: 1-chloroethyl pivalate
Molecular formula: C7H13ClO2
Molecular weight: 164.63

Names & synonyms

1-Chloroethyl pivalateEINECS 254-863-5RefChem:431491254-863-540258-80-81-chloroethyl 2,2-dimethylpropanoate2,2-dimethyl-propionic acid 1-chloro-ethyl esterMFCD20483880alpha-chloroethyl pivalate1-chloroethyl trimethylacetateSCHEMBL1170858DTXSID40960659

Show more names

Ruxolitinib Impurity 1012,2-Dimethylpropionic acid 1-chloroethyl esterPropanoic acid, 2,2-dimethyl-, 1-chloroethyl ester

1-chloroethyl2,2-dimethylpropanoateDA-29504SY159162NS00057042EN300-172231

Database identifiers

CAS: 40258-80-8
PubChem CID: 3016174
DTXSID: DTXSID40960659
EC Number: 254-863-5
Nikkaji: J332.395A

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 126

Physicochemical properties

Boiling point: 32 · 32-34 °C(Press: 4 Torr)
Density: 1.032 · 1.032±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 335 · H335-H315-H226-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

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

Safety data

Signal word: Warning
Symbol(GHS): GHS07,GHS02
Hazard statements: H335-H315-H226-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P