5-Methoxy-2-nitroaniline

HCID 85300

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Basic information

CAS: 16133-49-6
Standard SMILES: COc1ccc([N+](=O)[O-])c(N)c1
InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N
Molecular formula: C7H8N2O3
Average molar mass: 168.15 g/mol
Monoisotopic mass: 168.05349212

Names & identifiers

Preferred name: 5-Methoxy-2-nitroaniline
IUPAC: 5-methoxy-2-nitroaniline
English name: 5-Methoxy-2-nitroaniline
Molecular formula: C7H8N2O3
Molecular weight: 168.15

Names & synonyms

5-methoxy-2-nitroaniline16133-49-6BENZENAMINE, 5-METHOXY-2-NITRO-5-methoxy-2-nitrobenzenamine5Methoxy-2-nitroaniline2-Nitro-5-methoxyaniline5YZ47N4AR5EINECS 240-293-4DTXSID90167116RefChem:536662DTXCID9089607240-293-4

Show more names

BUTTPARK 148\07-496-Nitro-m-anisidine3-Methoxy-6-nitroanilineEsomeprazole Impurity 140Amylmetacresol Impurity 115-Methoxy-2-nitroaniline>5-Methoxy-2-nitrobenzenamine

5-Methoxy-2-nitrophenylamineMFCD001795735-methoxy-2-nitro-aniline5-methoxy-2-nitro-phenylamine3-Amino-4-nitroanisoleEsomeprazole Impurity 44(5-Methoxy-2-nitrophenyl)amine; 2-Nitro-5-methoxyaniline; 3-Methoxy-6-nitroaniline; 5-Methoxy-2-nitroaniline; 5-Methoxy-2-nitrobenzenamineBENZENAMINE,5-METHOXY-2-NITRO-

Database identifiers

CAS: 16133-49-6
PubChem CID: 85300
DTXSID: DTXSID90167116
UNII: 5YZ47N4AR5
EC Number: 240-293-4
Nikkaji: J154.690B

Properties

Computed structural properties

XLogP: 1.9
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: 131 °C · 131°C
Boiling point: 337.07 °C · 337.07°C (rough estimate)
Density: 1.2089 · 1.2089 (estimate)
refractive index: 1.601 · 1.6010 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: -0.61 · -0.61±0.25(Predicted)
color: Yellow
λmax: 366 nm · 366nm(Cyclohexane)(lit.)
InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N
SMILES: C1(N)=CC(OC)=CC=C1[N+]([O-])=O
CAS DataBase Reference: 16133 · 16133-49-6(CAS DataBase Reference)
FDA UNII: 5 YZ47N4AR5 · 5YZ47N4AR5
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 280 · P280
Hazard Codes: T,Xi
Risk Statements: 20 · 20/21/22-36/37/38-43
Safety Statements: 26 · 26-36/37/39-36/37
WGK Germany: 3 · 3
HS Code: 2922290090 · 2922290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H317 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (97.5%)

Safety data

wgk: 3
hs_code: 2922290090
risk_code: 20/21/22-36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xi
safety_code: 26-36/37/39-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H317
Hazard Classifications: Skin Sens. 1
Precautionary statements: P280

Chemistry & industry

Applications · 1 item

Uses5-Methoxy-2-nitrobenzenamine is used in the synthesis of methoxybenzimidazole compounds as inhibitors of PI3K, used in the therapeutic treatment of cancer. Also used in the synthesis of NR2B-selective NMDA receptor antagonists in the treatment of a range of nervous system disorders