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303139-71-1 molecular structure
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2-[(4-chloro-2-nitrophenyl)amino]-2-methylpropan-1-ol

ChemBase ID: 310602
Molecular Formular: C10H13ClN2O3
Molecular Mass: 244.67482
Monoisotopic Mass: 244.06146997
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(NC(CO)(C)C)ccc(c1)Cl
Canonical SMILES:
OCC(Nc1ccc(cc1[N+](=O)[O-])Cl)(C)C
InChI:
InChI=1S/C10H13ClN2O3/c1-10(2,6-14)12-8-4-3-7(11)5-9(8)13(15)16/h3-5,12,14H,6H2,1-2H3
InChIKey:
TUJXRTYLPBNKML-UHFFFAOYSA-N

Cite this record

CBID:310602 http://www.chembase.cn/molecule-310602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-chloro-2-nitrophenyl)amino]-2-methylpropan-1-ol
IUPAC Traditional name
2-[(4-chloro-2-nitrophenyl)amino]-2-methylpropan-1-ol
Synonyms
2-[(4-chloro-2-nitrophenyl)amino]-2-methylpropan-1-ol
CAS Number
303139-71-1
MDL Number
MFCD00545944

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6471024  LogD (pH = 7.4) 2.647099 
Log P 2.6471026  Molar Refractivity 62.7264 cm3
Polarizability 23.266869 Å3 Polar Surface Area 75.4 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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