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65235-31-6 molecular structure
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4-[(2-hydroxyethyl)amino]-3-nitrophenol

ChemBase ID: 76174
Molecular Formular: C8H10N2O4
Molecular Mass: 198.176
Monoisotopic Mass: 198.06405681
SMILES and InChIs

SMILES:
Oc1ccc(c(c1)[N+](=O)[O-])NCCO
Canonical SMILES:
OCCNc1ccc(cc1[N+](=O)[O-])O
InChI:
InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2
InChIKey:
UXKLYBMQAHYULT-UHFFFAOYSA-N

Cite this record

CBID:76174 http://www.chembase.cn/molecule-76174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-hydroxyethyl)amino]-3-nitrophenol
IUPAC Traditional name
4-[(2-hydroxyethyl)amino]-3-nitrophenol
Synonyms
4-Hydroxy-N-(2-hydroxyethyl)-2-nitroaniline
4-[(2-Hydroxyethyl)amino]-3-nitrophenol
4-((2-Hydroxyethyl)amino)-3-nitrophenol
CAS Number
65235-31-6
MDL Number
MFCD02684022
PubChem SID
162104361
PubChem CID
5488102

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5488102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.849071  H Acceptors
H Donor LogD (pH = 5.5) 1.0421396 
LogD (pH = 7.4) 1.0272582  Log P 1.0423408 
Molar Refractivity 50.8455 cm3 Polarizability 18.352932 Å3
Polar Surface Area 95.63 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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