5-Methyl-2-nitrobenzene-1,3-diol
Basic information
- CAS
16533-36-1- Standard SMILES
Cc1cc(O)c([N+](=O)[O-])c(O)c1- InChIKey
VJUITVCKIWYTQX-UHFFFAOYSA-N- Molecular formula
- C7H7NO4
- Average molar mass
- 169.13 g/mol
- Monoisotopic mass
- 169.0375077
Names & identifiers
- Preferred name
- 5-Methyl-2-nitrobenzene-1,3-diol
- IUPAC
- 5-methyl-2-nitrobenzene-1,3-diol
- English name
- 3,5-Dihydroxy-4-nitro toluene
- Molecular formula
- C7H7NO4
- Molecular weight
- 169.13
Names & synonyms
5-methyl-2-nitrobenzene-1,3-diol16533-36-13,5-Dihydroxy-4-nitrotoluene2-nitroorcinolNSC270419SCHEMBL11986236DTXSID00313465AKOS006285407NSC-270419DB-0052653,5-Dihydroxy-4-nitro toluene1,3-Benzenediol, 5-methyl-2-nitro-
Database identifiers
- CAS
16533-36-1- PubChem CID
- 321086
- DTXSID
DTXSID00313465- Nikkaji
- J801.937A
Properties
Computed structural properties
- XLogP
- 2.5
- 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
- 167
Physicochemical properties
- Melting point
- 126 · 126-127 °C(Solv: cyclohexane (110-82-7))
- Boiling point
- 281.2 · 281.2±35.0 °C(Predicted)
- Density
- 1.478 · 1.478±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 5.03 · 5.03±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
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-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
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Related reactions
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Compound notes
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