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28023-89-4 molecular structure
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3-(4-nitrophenyl)phenol

ChemBase ID: 812299
Molecular Formular: C12H9NO3
Molecular Mass: 215.20476
Monoisotopic Mass: 215.05824315
SMILES and InChIs

SMILES:
c1c(cc(cc1)c1ccc(cc1)[N+](=O)[O-])O
Canonical SMILES:
Oc1cccc(c1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H9NO3/c14-12-3-1-2-10(8-12)9-4-6-11(7-5-9)13(15)16/h1-8,14H
InChIKey:
KYLNRUUIOCCZPG-UHFFFAOYSA-N

Cite this record

CBID:812299 http://www.chembase.cn/molecule-812299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-nitrophenyl)phenol
IUPAC Traditional name
3-(4-nitrophenyl)phenol
Synonyms
4'-NITRO-3-BIPHENYLOL
CAS Number
28023-89-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32200 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32200 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.804128  H Acceptors
H Donor LogD (pH = 5.5) 3.2568686 
LogD (pH = 7.4) 3.255191  Log P 3.25689 
Molar Refractivity 59.4956 cm3 Polarizability 23.733591 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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