CAS 5551-12-2 4-Bromo-2-nitrobenzaldehyde (HCID 608099)

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Basic information

CAS: 5551-12-2
Standard SMILES: O=Cc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: GSXUXSXBEUJRAJ-UHFFFAOYSA-N
Molecular formula: C7H4BrNO3
Average molar mass: 230.02 g/mol
Monoisotopic mass: 228.93745509

Names & identifiers

Preferred name: 4-Bromo-2-nitrobenzaldehyde
IUPAC: 4-bromo-2-nitrobenzaldehyde
English name: 4-Bromo-1,1-(ethylenedioxo)-indane
Molecular formula: C11H11BrO2
Molecular weight: 255.11

Names & synonyms

4-Bromo-2-nitrobenzaldehyde5551-12-2DTXSID20920135RefChem:98100DTXCID301349054694-497-7908334-04-3GSXUXSXBEUJRAJ-UHFFFAOYSA-N4-Bromo-2-nitro-benzaldehyde2-Nitro-4-bromobenzaldehydeMFCD00463687SCHEMBL203751

Show more names

4-Bromo-indan-1-one 1,2-ethanediol ketalSpiro[1,3-dioxolane-2,1'-[1H]indene], 4'-bromo-2',3'-dihydro-

1620233-77-3AKOS015835437CS-W007379EN300-107308Benzaldehyde, 4-bromo-2-nitro-4 - Bromo - 2 - nitro - benzaldehydeAM20050099FT-0600621

Database identifiers

CAS: 5551-12-2、908334-04-3
PubChem CID: 608099
DTXSID: DTXSID20920135
EC Number: 694-497-7
Nikkaji: J1.389.967C

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 192

Physicochemical properties

Boiling point: 335.9 · 335.9±42.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.