Basic information
- CAS
89791-96-8- Standard SMILES
Cc1cc(O)c(O)c([N+](=O)[O-])c1- InChIKey
MQGZDMVKFBSAQP-UHFFFAOYSA-N- Molecular formula
- C7H7NO4
- Average molar mass
- 169.13 g/mol
- Monoisotopic mass
- 169.0375077
Overview
5-methyl-3-nitrocatechol is a methylcatechol that is 3-nitrocatechol carrying a methyl substituent at position 5. It is a methylcatechol and a nitrotoluene.
Names & identifiers
- Preferred name
- 5-Methyl-3-nitrobenzene-1,2-diol
- IUPAC
- 5-methyl-3-nitrobenzene-1,2-diol
- English name
- 5-methyl-3-nitrobenzene-1,2-diol
- Molecular formula
- C7H7NO4
- Molecular weight
- 169.13
Names & synonyms
5-methyl-3-nitrobenzene-1,2-diol89791-96-84-methyl-6-nitrocatecholMFCD32214876NSC1569355-methyl-3-nitrocatechol5-methyl-3-nitro-pyrocatecholSCHEMBL4847900SCHEMBL5146438SCHEMBL157693235-nitro-3,4-dihydroxyoxytolueneDTXSID70398345
Show more names
CHEBI:1422865-methyl-3-nitro-1,2-benzenediol5-methyl-3-nitro-benzene-1,2-diolAKOS0376492811,2-Benzenediol, 5-methyl-3-nitro-NSC-156935BS-17791SY458234
Database identifiers
- CAS
89791-96-8- PubChem CID
- 3976897
- DTXSID
DTXSID70398345- ChEBI
CHEBI:142286
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 80.5 · 80.5-82.0 °C
- Boiling point
- 291.8 · 291.8±40.0 °C(Predicted)
- Density
- 1.478 · 1.478±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 7.23 · 7.23±0.38(Predicted)
- Appearance
- Yellow to orange Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers18 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海昕博生物科技有限公司18016367361 · [email protected]
苏州泽厚生物科技有限公司0512-68716880 19984816880 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
北京伊万景瑞生物科技有限公司15866847540 · [email protected]
湖北威德利化学试剂有限公司15871722230 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
安徽凯泽合联医药科技有限公司18130062233 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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