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6358-09-4 molecular structure
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2-amino-6-chloro-4-nitrophenol

ChemBase ID: 76561
Molecular Formular: C6H5ClN2O3
Molecular Mass: 188.5685
Monoisotopic Mass: 187.99886971
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(c(c1)N)O)Cl)[O-]
Canonical SMILES:
Nc1cc(cc(c1O)Cl)[N+](=O)[O-]
InChI:
InChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H,8H2
InChIKey:
TWLMSPNQBKSXOP-UHFFFAOYSA-N

Cite this record

CBID:76561 http://www.chembase.cn/molecule-76561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-chloro-4-nitrophenol
IUPAC Traditional name
2-amino-6-chloro-4-nitrophenol
Synonyms
2-Amino-6-chloro-4-nitrophenol
2-Amino-6-chloro-4-nitrophenol
3-Chloro-2-hydroxy-5-nitroaniline
CAS Number
6358-09-4
MDL Number
MFCD00035767
PubChem SID
162041465
PubChem CID
4679699

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4570394  H Acceptors
H Donor LogD (pH = 5.5) 1.339571 
LogD (pH = 7.4) 0.42230442  Log P 1.3847834 
Molar Refractivity 43.8646 cm3 Polarizability 16.019592 Å3
Polar Surface Area 89.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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