CAS 35998-98-2 3,4-Dinitrobenzaldehyde (HCID 3362201)

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Basic information

CAS: 35998-98-2
Standard SMILES: O=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: HWEAXMDJIUCDRB-UHFFFAOYSA-N
Molecular formula: C7H4N2O5
Average molar mass: 196.12 g/mol

Names & identifiers

Preferred name: 3,4-Dinitrobenzaldehyde
IUPAC: 3,4-dinitrobenzaldehyde
English name: 3,4-Dinitro-benzaldehyde
Molecular formula: C7H4N2O5
Molecular weight: 196.12

Names & synonyms

3,4-dinitrobenzaldehyde35998-98-2RefChem:486386805-117-83,4-Dinitro-benzaldehydeMFCD00845054Benzaldehyde, 3,4-dinitro-Entacapone Impurity 95RMX4GM5GCDSCHEMBL1466944SCHEMBL2483754SCHEMBL31484716

Show more names

Florfenicol Impurity 12

HWEAXMDJIUCDRB-UHFFFAOYSA-NAKOS024456128HH-0707DB-365726CS-0317963G91902AG-690/09788004F722218

Database identifiers

CAS: 35998-98-2
PubChem CID: 3362201
UNII: RMX4GM5GCD
EC Number: 805-117-8
Nikkaji: J1.437.339J

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 109 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 62.5 °C · 62.5 °C(Solv: ligroine (8032-32-4); benzene (71-43-2))
Boiling point: 401.2 · 401.2±35.0 °C(Predicted)
Density: 1.571 · 1.571±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H
InChIKey: HWEAXMDJIUCDRB-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C([N+]([O-])=O)C([N+]([O-])=O)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 271 · P271-P280
HS Code: 2913000090 · 2913000090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2913000090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312+H332
Precautionary statements: P271-P280

Chemistry & industry

Applications

Uses3,4-Dinitrobenzaldehyde (cas# 35998-98-2) is a useful research chemical. It’s used in the preparation of unsaturated carboxamides for treatment of neuroinflammatory diseases.