CAS 19522-96-4 7-Bromo-1,3-dioxaindane-5-carbaldehyde (HCID 2320243)

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Basic information

CAS: 19522-96-4
Standard SMILES: O=Cc1cc(Br)c2c(c1)OCO2
InChIKey: LFWAGNRBILVLBC-UHFFFAOYSA-N
Molecular formula: C8H5BrO3
Average molar mass: 229.03 g/mol
Monoisotopic mass: 227.94220612

Names & identifiers

Preferred name: 7-Bromo-1,3-dioxaindane-5-carbaldehyde
IUPAC: 7-bromo-1,3-benzodioxole-5-carbaldehyde
English name: 7-Bromobenzo[1,3]dioxole-5-carbaldehyde
Molecular formula: C8H5BrO3
Molecular weight: 229.03

Names & synonyms

7-bromo-1,3-dioxaindane-5-carbaldehydeRefChem:545560834-794-219522-96-47-bromo-2H-1,3-benzodioxole-5-carbaldehyde7-Bromo-benzo[1,3]dioxole-5-carbaldehyde7-bromo-1,3-benzodioxole-5-carbaldehyde1,3-Benzodioxole-5-carboxaldehyde, 7-bromo-7-Bromobenzo[1,3]dioxole-5-carbaldehyde7-bromobenzo[d][1,3]dioxole-5-carbaldehydeMFCD001282583-bromo-4,5-methylenedioxybenzaldehyde

Show more names

7-Bromobenzo[1,3]dioPiperonal Impurity 147-bromo-1,3-benzodioxole-5-carboxaldehyde7-Bromobenzo[1,3]Dioxole-5-Carbaldehyde(WX622056)

1,3-Benzodioxole-5-carboxaldehyde,7-bromo-SCHEMBL4330234SCHEMBL31009461DTXSID10368067LFWAGNRBILVLBC-UHFFFAOYSA-NALBB-027126AKOS000122447DG-0721

Database identifiers

CAS: 19522-96-4
PubChem CID: 2320243
DTXSID: DTXSID10368067

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 125 °C · 125 °C
Boiling point: 152 · 152-153 °C
Density: 1.782 · 1.782±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
form: solid
Appearance: Light yellow to brown Solid
InChI: 1S/C8H5BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
InChIKey: LFWAGNRBILVLBC-UHFFFAOYSA-N
SMILES: Brc1cc(C=O)cc2OCOc12
CAS DataBase Reference: 19522 · 19522-96-4(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H302-H335
Hazard Classifications: Aquatic Chronic 3
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501