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Molecule record

1-tert-butyl-3-nitrobenzene

C10H13NO2

179.22 g/mol

Loading structure

Molecular properties

Formula
C10H13NO2
Molar mass
179.22 g·mol−1
Exact mass
179.0946 Da
5
PubChem CID
90005

Functional groups

Alkane / alkyl carbon
Aromatic ring
Nitro compound

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 1-(1,1-Dimethylethyl)-3-nitrobenzene
  • 1-TERT-BUTYL-3-NITRO-BENZENE
  • 23132-52-7
  • 245-443-2
  • 3-(tert-butyl)-1-nitrobenzene
  • 3-tert-Butylnitrobenzene
  • 7KY7G84T4L
  • AKOS006272138
Show all 24 synonyms
  • Benzene, 1-(1,1-dimethylethyl)-3-nitro-
  • Benzene,1-(1,1-dimethylethyl)-3-nitro-
  • DTXCID00100190
  • DTXSID90177699
  • EINECS 245-443-2
  • MFCD00086569
  • RefChem:77243
  • SCHEMBL11204019
  • SCHEMBL16960541
  • SCHEMBL179286
  • SCHEMBL31496742
  • SCHEMBL6829475
  • SCHEMBL9650097
  • UNII-7KY7G84T4L
  • ZKRDQLBHUZNPGZ-UHFFFAOYSA-N
  • m-nitro-t-butylbenzene

Structure identifiers

Canonical SMILES
CC(C)(C)c1cccc([N+](=O)[O-])c1
Isomeric SMILES
CC(C)(C)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H13NO2/c1-10(2,3)8-5-4-6-9(7-8)11(12)13/h4-7H,1-3H3
InChIKey
ZKRDQLBHUZNPGZ-UHFFFAOYSA-N
PubChem CID
90005

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 1-tert-butyl-3-nitrobenzene; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 1-tert-butyl-3-nitrobenzene; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record