3-Bromopyrrolidin-2-one

HCID 10103471

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Basic information

CAS: 40557-20-8
Standard SMILES: O=C1NCCC1Br
InChIKey: GVPDRYJFYUWXQK-UHFFFAOYSA-N
Molecular formula: C4H6BrNO
Average molar mass: 164 g/mol
Monoisotopic mass: 162.96327591

Names & identifiers

Preferred name: 3-Bromopyrrolidin-2-one
IUPAC: 3-bromopyrrolidin-2-one
English name: 3-bromopyrrolidin-2-one
Molecular formula: C4H6BrNO
Molecular weight: 164

Names & synonyms

3-bromopyrrolidin-2-one40557-20-8DTXSID10435581RefChem:277803DTXCID50386407826-779-4MFCD188865312-Pyrrolidinone, 3-bromo-3-bromo-pyrrolidin-2-one3-bromo-2-pyrrolidoneSCHEMBL860303SCHEMBL2039902

Show more names

3-broMo-2-Pyrrolidinonealpha-Bromobutyrolactam

SCHEMBL2041157SCHEMBL2041286GVPDRYJFYUWXQK-UHFFFAOYSA-NQBA55720AKOS013102233BS-12758SY067750DB-366335

Database identifiers

CAS: 40557-20-8
PubChem CID: 10103471
DTXSID: DTXSID10435581
EC Number: 826-779-4
Nikkaji: J2.391.946J

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 93.7

Physicochemical properties

Melting point: 83 °C · 83 °C
Boiling point: 305.8 · 305.8±35.0 °C(Predicted)
Density: 1.715 · 1.715±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 14.7 · 14.70±0.40(Predicted)
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280
HS Code: 2933790090 · 2933790090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.