1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one

HCID 721847CAS 22190-38-1

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)N1CCc2cc(Br)ccc21
InChIKey: WQKQAIXOTCPWFE-UHFFFAOYSA-N
Molecular formula: C10H10BrNO
Average molar mass: 240.1 g/mol
Monoisotopic mass: 238.99457604

Names & identifiers

Preferred name: 1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one
IUPAC: 1-(5-bromo-2,3-dihydroindol-1-yl)ethanone
English name: 1-Acetyl-5-bromoindoline
Molecular formula: C10H10BrNO
Molecular weight: 240.1

Names & synonyms

1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-oneRefChem:426225870-071-81-Acetyl-5-bromoindoline22190-38-11-(5-bromoindolin-1-yl)ethanone1-(5-bromo-2,3-dihydroindol-1-yl)ethanoneMFCD000560171-(5-Bromoindolin-1-yl)ethan-1-one1H-INDOLE, 1-ACETYL-5-BROMO-2,3-DIHYDRO-1-acetyl-5-bromo-indolineSCHEMBL397314

Show more names

BUTTPARK 75\04-101-ACETYL-5-BROMOINDOLINE 98%1-Acetyl-5-bromoindoline,98%1-Acetyl-5-bromoindoline,97%1-(5-bromo-1-indolinyl)ethanone

1-Acetyl-5-bromoindoline, >=99%STK5081041-ACETYL-5-BROMO-2,3-DIHYDROINDOLE1-(5-bromo-2,3-dihydro-indol-1-yl)-ethanone1-(5-bromo-2,3-dihydro-1h-indol-1-yl)ethanone5-bromo-N-acetylindolineMaybridge1_005011SCHEMBL30021086

Database identifiers

CAS: 22190-38-1
PubChem CID: 721847
DTXSID: DTXSID00352258
EC Number: 870-071-8
Nikkaji: J1.298.495B

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 118 · 118-121°C
Boiling point: 423.6 · 423.6±45.0 °C(Predicted)
Density: 1.529 · 1.529±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
pka: 0.27 · 0.27±0.20(Predicted)
form: powder to crystal
color: White to Yellow to Orange
BRN: 165052 · 165052
InChI: 1S/C10H10BrNO/c1-7(13)12-5-4-8-6-9(11)2-3-10(8)12/h2-3,6H,4-5H2,1H3
InChIKey: WQKQAIXOTCPWFE-UHFFFAOYSA-N
SMILES: CC(=O)N1CCc2cc(Br)ccc12
CAS DataBase Reference: 22190 · 22190-38-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-52/53
Safety Statements: 26 · 26-36/37/39-61
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.