1-Methoxy-2-methyl-4-nitrobenzene

HCID 643520

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Basic information

CAS: 50741-92-9
Standard SMILES: COc1ccc([N+](=O)[O-])cc1C
InChIKey: QOZMIJZYJZQOBV-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: 1-Methoxy-2-methyl-4-nitrobenzene
IUPAC: 1-methoxy-2-methyl-4-nitrobenzene
English name: 2-Methyl-4-nitroanisole 97
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

50741-92-91-methoxy-2-methyl-4-nitrobenzenebenzene, 1-methoxy-2-methyl-4-nitro-EINECS 256-748-5DTXSID70198786RefChem:76150DTXCID30121277InChI=1/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H2-Methyl-4-nitroanisole1-Methoxy-2-methyl-4-nitro-benzeneMFCD07787583DS-17656

Show more names

2-METHYL-4-NITROANISOLE 97%2-Methyl-4-nitroanisole 974-Methoxy-3-Methylnitrobenzene

EN300-200391doi:10.14272/QOZMIJZYJZQOBV-UHFFFAOYSA-N3-Methyl-4-methoxynitrobenzene2-Methoxy-5-nitrotolueneFT-06720002-methyl-4-nitro-anisoleInChI=1/C8H9NO3/cSCHEMBL187136

Database identifiers

CAS: 50741-92-9
PubChem CID: 643520
DTXSID: DTXSID70198786
EC Number: 256-748-5
Nikkaji: J154.676G

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 166

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point: 61 · 61-64 °C(lit.)
Boiling point: 283 · 283.0±20.0 °C(Predicted)
Density: 1.18 · 1.180±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Solid
color: Off-White
InChI: 1S/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
InChIKey: QOZMIJZYJZQOBV-UHFFFAOYSA-N
SMILES: COc1ccc(cc1C)[N+]([O-])=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2909309090 · 2909309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2909309090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Applications

Uses2-Methyl-4-nitroanisole may be used in the synthesis of 2-methyl-4-nitrophenol and 3-methyl-4-methoxyaniline.

General Description2-Methyl-4-nitroanisole is obtained as one of the products from the charge-transfer trinitromethylation of 2-methylanisole in the presence of dichloromethane.