2-(4-Bromo-3-oxobutyl)-1H-isoindole-1,3(2H)-dione

HCID 3759744

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Basic information

CAS: 51132-00-4
Standard SMILES: O=C(CBr)CCN1C(=O)c2ccccc2C1=O
InChIKey: PTPZBCHKQSHXQZ-UHFFFAOYSA-N
Molecular formula: C12H10BrNO3
Average molar mass: 296.12 g/mol
Monoisotopic mass: 294.98440528

Names & identifiers

Preferred name: 2-(4-Bromo-3-oxobutyl)-1H-isoindole-1,3(2H)-dione
IUPAC: 2-(4-bromo-3-oxobutyl)isoindole-1,3-dione
English name: 2-(4-Bromo-3-oxobutyl)isoindoline-1,3-dione
Molecular formula: C12H10BrNO3
Molecular weight: 296.12

Names & synonyms

51132-00-42-(4-bromo-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione2-(4-BROMO-3-OXOBUTYL)-1H-ISOINDOLE-1,3(2H)-DIONEDTXSID00396036RefChem:456970DTXCID60346895610-614-62-(4-Bromo-3-oxobutyl)isoindoline-1,3-dione1-Bromo-4-N-phthalimido-2-butanone2-(4-bromo-3-oxobutyl)isoindole-1,3-dioneMFCD041247302-(4-bromo-3-oxo-butyl)isoindoline-1,3-dione

Show more names

N-(4-Bromo-3-oxobutyl)phthalimide1H-Isoindole-1,3(2H)-dione, 2-(4-bromo-3-oxobutyl)-2-(4-bromo-3-oxobutyl)benzo[c]azolidine-1,3-dione1-bromo-4-phthalimido-2-butanone2-(4-Bromo-3-oxo-butyl)-isoindole-1,3-dioneSCHEMBL133129SCHEMBL29452030PTPZBCHKQSHXQZ-UHFFFAOYSA-N

Database identifiers

CAS: 51132-00-4
PubChem CID: 3759744
DTXSID: DTXSID00396036
EC Number: 610-614-6
Nikkaji: J3.100.564G

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 332

Physicochemical properties

Melting point: 119 · 119-120 °C
Boiling point: 427.3 · 427.3±25.0 °C(Predicted)
Density: 1.614 · 1.614±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -2.29 · -2.29±0.20(Predicted)
form: solid
InChI: InChI=1S/C12H10BrNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2
InChIKey: PTPZBCHKQSHXQZ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CCC(=O)CBr
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 317 · H317-H411
Precautionary statements: 273 · P273-P280-P302+P352
Hazard Codes: Xn
Risk Statements: 43 · 43-52
Safety Statements: 36 · 36/37
RIDADR: 3077 · UN 3077 9 / PGIII
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Aquatic Chronic 2Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.