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6531-13-1 molecular structure
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1-(4-nitrophenyl)ethan-1-ol

ChemBase ID: 259906
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)C(O)C)[O-]
Canonical SMILES:
CC(c1ccc(cc1)[N+](=O)[O-])O
InChI:
InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3
InChIKey:
CRJFHXYELTYDSG-UHFFFAOYSA-N

Cite this record

CBID:259906 http://www.chembase.cn/molecule-259906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)ethan-1-ol
IUPAC Traditional name
1-(4-nitrophenyl)ethanol
Synonyms
1-(4-nitrophenyl)ethan-1-ol
CAS Number
6531-13-1
MDL Number
MFCD00024762
PubChem SID
164315816
PubChem CID
592376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-44065 external link Add to cart Please log in.
Data Source Data ID
PubChem 592376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.609081  H Acceptors
H Donor LogD (pH = 5.5) 1.5624553 
LogD (pH = 7.4) 1.5624552  Log P 1.5624553 
Molar Refractivity 44.6174 cm3 Polarizability 16.516752 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.156 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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