Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-5-nitro-
Basic information
- CAS
71850-79-8- Standard SMILES
COc1cc(C)c([N+](=O)[O-])cc1C(C)(C)C- InChIKey
XZZSGPYXQXQYNL-UHFFFAOYSA-N- Molecular formula
- C12H17NO3
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.1208434
Names & identifiers
- Preferred name
- Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-5-nitro-
- IUPAC
- 1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene
- English name
- 1-tert-Butyl-2-methoxy-4-methyl-5-nitrobenzene
- Molecular formula
- C12H17NO3
- Molecular weight
- 223.27
Names & synonyms
4-tert-Butyl-5-methoxy-2-nitrotoluene1-(1,1-Dimethylethyl)-2-methoxy-4-methyl-5-nitrobenzeneDTXSID9072446Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-5-nitro-RefChem:323489DTXCID204714371850-79-81-tert-butyl-2-methoxy-4-methyl-5-nitrobenzeneSCHEMBL17374962XZZSGPYXQXQYNL-UHFFFAOYSA-N
Database identifiers
- CAS
71850-79-8- PubChem CID
- 3085646
- DTXSID
DTXSID9072446- Nikkaji
- J446.987I
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- EPA Substance Registry System
- 4 · 4-tert-Butyl-5-methoxy-2-nitrotoluene (71850-79-8)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-5-nitro-: INACTIVE
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Related reactions
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Compound notes
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