6-Nitro-o-anisidine

HCID 85491CAS 16554-45-3

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cccc([N+](=O)[O-])c1N
InChIKey: NDKWDGCTUOOAPF-UHFFFAOYSA-N
Molecular formula: C7H8N2O3
Average molar mass: 168.15 g/mol
Monoisotopic mass: 168.05349212

Names & identifiers

Preferred name: 6-Nitro-o-anisidine
IUPAC: 2-methoxy-6-nitroaniline
English name: 2-Methoxy-6-nitro-phenylamine
Molecular formula: C7H8N2O3
Molecular weight: 168.15

Names & synonyms

16554-45-36-Nitro-o-anisidine2-methoxy-6-nitrobenzenamineEINECS 240-617-4DTXSID20167962RefChem:544096DTXCID6090453240-617-42-methoxy-6-nitroaniline2-Methoxy-6-nitrophenylamine2-amino-3-nitroanisole2-METHOXY-6-NITRO-PHENYLAMINE

Show more names

Methoxy-6-nitroaniline2-Nitro-6-(methoxy)aniline2-Methoxy-6-Nitrophenylamine95%

Benzenamine, 2-methoxy-6-nitro-MFCD019301972-Amino-3-methoxynitrobenzeneo-Anisidine, 6-nitro-5KYG6V6HZQ2-methoxy-6-nitro-anilineSCHEMBL2158372-amino-3-methoxy-nitrobenzene

Database identifiers

CAS: 16554-45-3
PubChem CID: 85491
DTXSID: DTXSID20167962
UNII: 5KYG6V6HZQ
EC Number: 240-617-4
Nikkaji: J154.686D

Properties

Computed structural properties

XLogP: 0.7
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: 73 · 73-78℃
Boiling point: 322.1 · 322.1±22.0 °C(Predicted)
Density: 1.318 · 1.318±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: -0.35 · -0.35±0.25(Predicted)
color: Light yellow to brown
InChI: 1S/C7H8N2O3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,8H2,1H3
InChIKey: NDKWDGCTUOOAPF-UHFFFAOYSA-N
SMILES: NC1=C([N+]([O-])=O)C=CC=C1OC
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
RIDADR: 2811 · 2811
WGK Germany: 3 · WGK 3
HazardClass: 6.1 · 6.1
PackingGroup: Ⅲ
HS Code: 2921420090 · 2921420090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 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 (50%)

Safety data

wgk: WGK 3
ridadr: 2811
hs_code: 2921420090
Signal word: Warning
Symbol(GHS): GHS06
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: Ⅲ
Hazard statements: H302-H312-H315-H319-H331-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a