2,3-Dimethyl-4-nitroanisole

HCID 596465CAS 81029-03-0

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Basic information

Standard SMILES: COc1ccc([N+](=O)[O-])c(C)c1C
InChIKey: DUBFMQLUMHKYOX-UHFFFAOYSA-N
Molecular formula: C9H11NO3
Average molar mass: 181.19 g/mol
Monoisotopic mass: 181.07389321

Names & identifiers

Preferred name: 2,3-Dimethyl-4-nitroanisole
IUPAC: 1-methoxy-2,3-dimethyl-4-nitrobenzene
English name: 2,3-Dimethyl-4-nitroanisole
Molecular formula: C9H11NO3
Molecular weight: 181.19

Names & synonyms

2,3-Dimethyl-4-nitroanisole1-Methoxy-2,3-dimethyl-4-nitrobenzene2,3-Dimethyl-p-nitroanisole4-Methoxy-2,3-dimethylnitrobenzeneBenzene, 1-methoxy-2,3-dimethyl-4-nitro-GPU9ZBM6V5EINECS 279-674-54-methoxy-2,3-dimethyl-1-nitrobenzeneDTXSID00230865RefChem:81830DTXCID30153356279-674-5

Show more names

3-Methoxy-6-ni4-Nitro-2,3-dimethylanisole2,3-DiMethy-4-nitrolanisole2,3-Dimethyl-4-nitroanisole>2,3-Dimethyl-4-nitroanisole 95%2,3-Dimethyl-p-nitroanisole,98%

DUBFMQLUMHKYOX-UHFFFAOYSA-N81029-03-03-Methoxy-6-nitro-o-xyleneMFCD000071631-METHOXY-2,3-DIMETHYL-4-NITRO-BENZENEUNII-GPU9ZBM6V5SCHEMBL4466194SCHEMBL31077739

Database identifiers

CAS: 81029-03-0
PubChem CID: 596465
DTXSID: DTXSID00230865
UNII: GPU9ZBM6V5
EC Number: 279-674-5
Nikkaji: J236.368B

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 70 · 70-73 °C(lit.)
Boiling point: 314.29 °C · 314.29°C (rough estimate)
Density: 1.2375 · 1.2375 (rough estimate)
refractive index: 1.527 · 1.5270 (estimate)
storage temp.: Store at room temperature
Appearance: Light yellow to yellow Powder
InChI: 1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3
InChIKey: DUBFMQLUMHKYOX-UHFFFAOYSA-N
SMILES: COc1ccc(c(C)c1C)[N+]([O-])=O
CAS DataBase Reference: 81029 · 81029-03-0(CAS DataBase Reference)
FDA UNII: 9 ZBM6V5 · GPU9ZBM6V5
UNSPSC Code: 12352100 · 12352100
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29093090 · 29093090
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

Safety data

wgk: 3
hs_code: 29093090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Storage Class: 13 - Non Combustible Solids

Chemistry & industry

Applications

Uses2,3-Dimethyl-4-nitroanisole was used:as starting material in the synthesis of conformationally restricted derivatives of lavendustin Ain the synthesis of 1,4-piperazine-2,5-diones