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3970-41-0 molecular structure
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2-chloro-3-nitroaniline

ChemBase ID: 294246
Molecular Formular: C6H5ClN2O2
Molecular Mass: 172.5691
Monoisotopic Mass: 172.00395509
SMILES and InChIs

SMILES:
Nc1cccc([N+](=O)[O-])c1Cl
Canonical SMILES:
[O-][N+](=O)c1cccc(c1Cl)N
InChI:
InChI=1S/C6H5ClN2O2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H,8H2
InChIKey:
CMYQDOILKQVRGN-UHFFFAOYSA-N

Cite this record

CBID:294246 http://www.chembase.cn/molecule-294246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-nitroaniline
IUPAC Traditional name
2-chloro-3-nitroaniline
Synonyms
2-Chloro-3-nitroaniline
CAS Number
3970-41-0
PubChem SID
180679777
PubChem CID
14220016

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD72797 Please log in.
Data Source Data ID
PubChem 14220016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.41955  H Acceptors
H Donor LogD (pH = 5.5) 1.6883422 
LogD (pH = 7.4) 1.6883487  Log P 1.6883488 
Molar Refractivity 41.8837 cm3 Polarizability 15.344339 Å3
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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