1-(1,3-Dioxaindan-5-yl)-2-bromoethan-1-one

HCID 243777CAS 40288-65-1

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(CBr)c1ccc2c(c1)OCO2
InChIKey: QBXCVQVFPVXAGS-UHFFFAOYSA-N
Molecular formula: C9H7BrO3
Average molar mass: 243.05 g/mol
Monoisotopic mass: 241.95785618

Names & identifiers

Preferred name: 1-(1,3-Dioxaindan-5-yl)-2-bromoethan-1-one
IUPAC: 1-(1,3-benzodioxol-5-yl)-2-bromoethanone
English name: 1-(1,3-Benzodioxol-5-yl)-2-bromoethan-1-one
Molecular formula: C9H7BrO3
Molecular weight: 243.05

Names & synonyms

1-(1,3-dioxaindan-5-yl)-2-bromoethan-1-oneRefChem:419371842-812-540288-65-11-(1,3-Benzodioxol-5-yl)-2-bromoethan-1-one1-(1,3-benzodioxol-5-yl)-2-bromoethanone1-(2H-1,3-benzodioxol-5-yl)-2-bromoethan-1-oneMFCD019100771-(benzo[d][1,3]dioxol-5-yl)-2-bromoethanoneNSC 539415-(Bromoacetyl)-1,3-benzodioxolane1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-bromoethan-1-one

Show more names

AKOS BBS-00000958BUTTPARK 98\04-011-(1,3-BENZODIOXOL-5-YL)-2-BROMO-1-ETHANONE

2-bromo-1-(3,4-methylenedioxyphenyl)ethanone2-bromo-1-(3,4-methylenedioxyphenyl]ethanone5-(Bromoacetyl)-1,3-benzodioxoleEthanone,1-(1,3-benzodioxol-5-yl)-2-bromo-Ethanone, 1-(1,3-benzodioxol-5-yl)-2-bromo-NSC539411-benzo[1,3]dioxol-5-yl-2-bromo-ethanoneSCHEMBL175424

Database identifiers

CAS: 40288-65-1
PubChem CID: 243777
DTXSID: DTXSID30288051
EC Number: 842-812-5
Nikkaji: J474.481K

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 207

Physicochemical properties

Melting point: 91 · 91-93°C
Boiling point: 343.5 · 343.5±42.0 °C(Predicted)
Density: 1.672 · 1.672±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: solid
color: Brown
CAS DataBase Reference: 40288 · 40288-65-1(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P271-P280
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39
RIDADR: 3261 · 3261
HazardClass: IRRITANT
HS Code: 2932990090 · 2932990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.