CAS 62368-07-4 1-Acetyl-5-bromo-7-nitroindoline (HCID 2729243)

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Basic information

CAS: 62368-07-4
Standard SMILES: CC(=O)N1CCc2cc(Br)cc([N+](=O)[O-])c21
InChIKey: RCELVCGNAKOBPO-UHFFFAOYSA-N
Molecular formula: C10H9BrN2O3
Average molar mass: 285.09 g/mol
Monoisotopic mass: 283.97965

Names & identifiers

Preferred name: 1-Acetyl-5-bromo-7-nitroindoline
IUPAC: 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)ethanone
English name: 1-Acetyl-5-bromo-7-nitroindoline
Molecular formula: C10H9BrN2O3
Molecular weight: 285.09

Names & synonyms

62368-07-41-Acetyl-5-bromo-7-nitroindolineDTXSID80369581RefChem:227319DTXCID80320617622-148-01-(5-bromo-7-nitroindolin-1-yl)ethanone1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)ethanoneMFCD000560181-ACETYL-5-BROMO-7-NITRO-2,3-DIHYDRO-1H-INDOLEN-ACETYL-5-BROMO-7-NITRO-INDOLINE1-(5-bromo-7-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

Show more names

1-ACETYL-5-BROMO-7-NITR1-ACETYL-5-BROMO-7-NITROINDOLE1-Acetoxy-5-BroMo-7-Nitroindoline1-(5-Bromo-7-nitro-1-indolinyl)ethanone1-Acetyl-5-bromo-7-nitroindoline in stock Factory

Oprea1_712810orb3022917SCHEMBL3071409TPL0077N-acetyl-5-bromo-7-nitroindolineRCELVCGNAKOBPO-UHFFFAOYSA-NCCG-55220SBB066685

Database identifiers

CAS: 62368-07-4
PubChem CID: 2729243
DTXSID: DTXSID80369581

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 318

Physicochemical properties

Melting point: 196 · 196-198°C
Boiling point: 482.8 · 482.8±45.0 °C(Predicted)
Density: 1.688 · 1.688±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -2.9 · -2.90±0.20(Predicted)
form: solid
Appearance: Light yellow to brown Solid
BRN: 237670 · 237670
InChI: InChI=1S/C10H9BrN2O3/c1-6(14)12-3-2-7-4-8(11)5-9(10(7)12)13(15)16/h4-5H,2-3H2,1H3
InChIKey: RCELVCGNAKOBPO-UHFFFAOYSA-N
SMILES: C(=O)(N1C2=C(C=C(Br)C=C2[N+]([O-])=O)CC1)C
CAS DataBase Reference: 62368 · 62368-07-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H319 (90.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (90.5%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xi
safety_code: 36/37
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H319-H301
Precautionary statements: P264-P270-P301+P310a-P321-P405-P501a-P305+P351+P338