CAS 31680-08-7 4-Methoxy-3-nitrobenzaldehyde (HCID 700608)

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Basic information

CAS: 31680-08-7
Standard SMILES: COc1ccc(C=O)cc1[N+](=O)[O-]
InChIKey: YTCRQCGRYCKYNO-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: 4-Methoxy-3-nitrobenzaldehyde
IUPAC: 4-methoxy-3-nitrobenzaldehyde
English name: 4-Methoxy-3-nitrobenzaldehyde
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

4-Methoxy-3-nitrobenzaldehyde31680-08-7DTXSID50351453RefChem:99596DTXCID80302519678-312-7YTCRQCGRYCKYNO-UHFFFAOYSA-N3-nitro-4-anisaldehyde3-Nitro-p-anisaldehydeMFCD00126498Benzaldehyde, 4-methoxy-3-nitro-4-methoxy-3-nitro-benzaldehyde

Show more names

3-Nitro-4-Methoxy-BenzaldehydeAURORA 2012ASISCHEM R40024AKOS BBS-000047973-NITROANISALDEHYDETIMTEC-BB SBB0023413-Nitro-p-anisaldehyde>4-Methoxy-3-nitrobenzaldehyde

SCHEMBL346541STR078904-Methoxy-3-nitrobenzaldehyde, 97%BBL023260STL293601CS-W008450PS-4453N0830

Database identifiers

CAS: 31680-08-7
PubChem CID: 700608
DTXSID: DTXSID50351453
EC Number: 678-312-7
Nikkaji: J465.140E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 201

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 97 · 97-100 °C(lit.)
Boiling point: 334.8 · 334.8±27.0 °C(Predicted)
Density: 1.322 · 1.322±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
color: Light orange to Yellow to Green
Sensitive: Air Sensitive
InChI: InChI=1S/C8H7NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3
InChIKey: YTCRQCGRYCKYNO-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC)C([N+]([O-])=O)=C1
CAS DataBase Reference: 31680 · 31680-08-7(CAS DataBase Reference)
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.