CAS 73799-63-0 3-Benzyl-3-azabicyclo(3.1.0)hexane-2,4-dione (HCID 2764586)

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Basic information

CAS: 73799-63-0
Standard SMILES: O=C1C2CC2C(=O)N1Cc1ccccc1
InChIKey: JEISWFNRNZRSHM-UHFFFAOYSA-N
Molecular formula: C12H11NO2
Average molar mass: 201.22 g/mol
Monoisotopic mass: 201.07897859

Names & identifiers

Preferred name: 3-Benzyl-3-azabicyclo(3.1.0)hexane-2,4-dione
IUPAC: 3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione
English name: 3-Benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione
Molecular formula: C12H11NO2
Molecular weight: 201.22

Names & synonyms

3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione73799-63-0DTXSID503775123-benzyl-3-azabicyclo(3.1.0)hexane-2,4-dioneRefChem:277012DTXCID10328540661-090-0MFCD00158669C12H11NO21459ACSCHEMBL1023519CHEMBL5019941

Show more names

3-AZA-3-BENZYLBICYCLO[3.1.0]HEXANE-2,4-DIONE3-benzyl-3-azadicyclo[3.1.0]hexane-2,4-dione3-(Phenylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione3-Azabicyclo[3.1.0]hexane-2,4-dione, 3-(phenylmethyl)-

JEISWFNRNZRSHM-UHFFFAOYSA-NSBB092763AKOS005073491MS-5003SY122903B6094CS-01414503-benzyl-3-aza-bicyclo[3.1.0]hexane-2,4-dione

Database identifiers

CAS: 73799-63-0
PubChem CID: 2764586
DTXSID: DTXSID50377512
ChEMBL: CHEMBL5019941
EC Number: 661-090-0

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 287

Physicochemical properties

Melting point: 92 · 92-5°C
Boiling point: 416.267 · 416.267±24.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.343 · 1.343±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: Store at room temperature
form: powder to crystal
pka: -1.45 · -1.450±0.20(predicted)
color: White to Orange to Green
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.