CAS 2450-26-2 Benzaldehyde, 4-hydroxy-3-methoxy-2-nitro- (HCID 96959)

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Basic information

CAS: 2450-26-2
Standard SMILES: COc1c(O)ccc(C=O)c1[N+](=O)[O-]
InChIKey: PHCNQUJHXJQLQR-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: Benzaldehyde, 4-hydroxy-3-methoxy-2-nitro-
IUPAC: 4-hydroxy-3-methoxy-2-nitrobenzaldehyde
English name: 4-Hydroxy-3-methoxy-2-nitrobenzaldehyde
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

4-hydroxy-3-methoxy-2-nitrobenzaldehyde2450-26-22-NitrovanillinBenzaldehyde, 4-hydroxy-3-methoxy-2-nitro-DTXSID90179259NSC 95689RefChem:321210DTXCID70101750InChI=1/C8H7NO5/c1-14-8-6(11)3-2-5(4-10)7(8)9(12)13/h2-4,11H,1HMFCD000170204-Hydroxy-3-methoxy-2-nitro-benzaldehydeEntacapone Impurity 67

Show more names

AKOS B028869LABOTEST-BB LT001590494-Hydroxy-2-Nitro-M-anisaldehyde4-Hydroxy-3-methoxy-2-nitrobenzaL

CS-W0221934Hydroxy-3-methoxy-2-nitrobenzaldehydeEntacapone Impurity 28NCIOpen2_001658SCHEMBL82610PHCNQUJHXJQLQR-UHFFFAOYSA-NCAA45026NSC95689

Database identifiers

CAS: 2450-26-2
PubChem CID: 96959
DTXSID: DTXSID90179259
EC Number: 636-724-4
Nikkaji: J30.759I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 137 · 137-138 °C
Boiling point: 387.8 · 387.8±42.0 °C(Predicted)
Density: 1.456 · 1.456±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder
pka: 7.4 · 7.40±0.25(Predicted)
color: Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2913000090 · 2913000090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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. 3 (97.6%)

Safety data

hs_code: 2913000090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-hydroxy-3-methoxy-2-nitrobenzaldehyde is used in preparation of o-nitrolignin monomers as readily degradable lignin-generation agents for plants and degradation of lignin under UV irradiation.