2,3-Dimethyl-4-nitroanisole
Basic information
- CAS
81029-03-0- 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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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
Related reactions
5 records
Compound notes
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