Benzenamine, 4-methoxy-3-nitro-

HCID 123071

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Basic information

CAS: 577-72-0
Standard SMILES: COc1ccc(N)cc1[N+](=O)[O-]
InChIKey: RUFOHZDEBFYQSV-UHFFFAOYSA-N
Molecular formula: C7H8N2O3
Average molar mass: 168.15 g/mol
Monoisotopic mass: 168.05349212

Names & identifiers

Preferred name: Benzenamine, 4-methoxy-3-nitro-
IUPAC: 4-methoxy-3-nitroaniline
English name: 4-Methoxy-3-nitroaniline
Molecular formula: C7H8N2O3
Molecular weight: 168.15

Names & synonyms

4-Methoxy-3-nitroaniline577-72-0Benzenamine, 4-methoxy-3-nitro-4-Methoxy-3-nitrobenzenamineDTXSID40206408RefChem:561895DTXCID00128899684-537-1926-145-84-Amino-2-nitroanisolep-Anisidine, 3-nitro-,MFCD00134138

Show more names

3-NITRO-P-ANISIDINE4-METHOXY-3-NITROANI3-Nitro-p-anisidine (NH2=1)3-Nitro-4-methoxybenzene-1-amine4-METHOXY-3-NITROANILINE ISO 9001：2015 REACH4-Methoxy-3-nitroaniline@100 μg/mL in Methanol4-Amino-2-nitroanisole, 5-Amino-2-methoxynitrobenzene

3-nitro-4-methoxyaniline4-methoxy-3-nitro-aniline4-methoxy-3-nitro-phenylamineSCHEMBL22119644-methoxy-3-nitrophenylamineEsomeprazole Impurity 28Esomeprazole Impurity 10aniline, 4-methoxy-3-nitro-

Database identifiers

CAS: 577-72-0
PubChem CID: 123071
DTXSID: DTXSID40206408
EC Number: 684-537-1、926-145-8
Nikkaji: J154.691K

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 81.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 46 · 46-47 °C
Boiling point: 356.9 · 356.9±22.0 °C(Predicted)
Density: 1.318 · 1.318±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Acetonitrile (Slightly), Chloroform (Slightly)
form: Solid
pka: 3.33 · 3.33±0.10(Predicted)
color: Dark Red
InChI: InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3
InChIKey: RUFOHZDEBFYQSV-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OC)C([N+]([O-])=O)=C1
CAS DataBase Reference: 577 · 577-72-0(CAS DataBase Reference)
NIST Chemistry Reference: 3 · P-anisidine, 3-nitro-,(577-72-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2922290090 · 2922290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (95.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (95.1%)

Safety data

hs_code: 2922290090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses4-Methoxy-3-nitroaniline is a chemical compound that has been shown to have anti-tumor and anti-inflammatory effects. It belongs to the class of amines and can be synthesized by nitrating 4-methoxy aniline.