CAS 20266-00-6 1-(Chloroacetyl)pyrrolidine (HCID 88440)

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Basic information

CAS: 20266-00-6
Standard SMILES: O=C(CCl)N1CCCC1
InChIKey: AAOSLLBWWRKJIR-UHFFFAOYSA-N
Molecular formula: C6H10ClNO
Average molar mass: 147.6 g/mol
Monoisotopic mass: 147.04509162

Names & identifiers

Preferred name: 1-(Chloroacetyl)pyrrolidine
IUPAC: 2-chloro-1-pyrrolidin-1-ylethanone
English name: 2-CHLORO-1-PYRROLIDIN-1-YL-ETHANONE
Molecular formula: C6H10ClNO
Molecular weight: 147.6

Names & synonyms

1-(Chloroacetyl)pyrrolidine2-chloro-1-(pyrrolidin-1-yl)ethan-1-onePyrrolidine, 1-(chloroacetyl)-Ethanone, 2-chloro-1-(1-pyrrolidinyl)-B4E8TP2MLSN-(chloroacetyl)pyrrolidine2-Chloro-1-(1-pyrrolidinyl)ethanonepyrrolidylcarbonylmethyl chlorideEINECS 243-658-6AI3-36314DTXSID20174111RefChem:74649

Show more names

AKOS BBS-00000922TIMTEC-BB SBB005370Cinepazide Impurities9ASINEX-REAG BAS 12710677Cinepazide Impurities13971-(Chloroacetyl)pyrrolidine >

DTXCID9096602243-658-620266-00-62-chloro-1-(pyrrolidin-1-yl)ethanone2-Chloro-1-pyrrolidin-1-yl-ethanoneMFCD012172372-chloro-1-pyrrolidin-1-ylethanoneChloroacetylpyrrolidine

Database identifiers

CAS: 20266-00-6
PubChem CID: 88440
DTXSID: DTXSID20174111
ChEMBL: CHEMBL6166347
UNII: B4E8TP2MLS
EC Number: 243-658-6
Nikkaji: J280.500F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: 46 · 46-47°C
Boiling point: 105 °C/1.3mmHg · 105°C/1.3mmHg(lit.)
Density: 1.205 · 1.205±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: -0.95 · -0.95±0.20(Predicted)
form: powder to lump
color: White to Orange to Green
InChI: InChI=1S/C6H10ClNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2
InChIKey: AAOSLLBWWRKJIR-UHFFFAOYSA-N
SMILES: C(=O)(N1CCCC1)CCl
CAS DataBase Reference: 20266 · 20266-00-6(CAS DataBase Reference)
FDA UNII: 4 E8TP2MLS · B4E8TP2MLS
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (60%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 22-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 23-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313