4-Chloro-2-nitro-m-cresol
Basic information
- CAS
6815-42-5- Standard SMILES
Cc1c(Cl)ccc(O)c1[N+](=O)[O-]- InChIKey
CPLAVZOCFVGOGO-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO3
- Average molar mass
- 187.58 g/mol
- Monoisotopic mass
- 187.0036207
Names & identifiers
- Preferred name
- 4-Chloro-2-nitro-m-cresol
- IUPAC
- 4-chloro-3-methyl-2-nitrophenol
- English name
- 4-chloro-2-nitro-m-cresol
- Molecular formula
- C7H6ClNO3
- Molecular weight
- 187.58
Names & synonyms
4-chloro-3-methyl-2-nitrophenol4-Chloro-2-nitro-m-cresol6815-42-5NSC60764-chloro-3-methyl-2-nitro-phenolNSC-6076EINECS 229-890-0Phenol,4-chloro-3-methyl-2-nitro-orb1698848SCHEMBL7878203SCHEMBL20243466DTXSID20218327
Show more names
NSC 6076MFCD28363074AKOS040749967Phenol, 4-chloro-3-methyl-2-nitro-m-Cresol, 4-chloro-2(or 6)-nitro-NS00036452EN300-195834G10900
Database identifiers
- CAS
6815-42-5- PubChem CID
- 94876
- DTXSID
DTXSID20218327- EC Number
- 229-890-0
- Nikkaji
- J2.992.869J
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 182
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 69 · 69-71.5 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 256.2 · 256.2±35.0 °C(Predicted)
- Density
- 1.466 · 1.466±0.06 g/cm3(Predicted)
- pka
- 6.16 · 6.16±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
3 records
Compound notes
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