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63801-89-8 molecular structure
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2-(4-methoxyphenyl)-4-nitrophenol

ChemBase ID: 244150
Molecular Formular: C13H11NO4
Molecular Mass: 245.23074
Monoisotopic Mass: 245.06880784
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c2ccc(cc2)OC)c(cc1)O)[O-]
Canonical SMILES:
COc1ccc(cc1)c1cc(ccc1O)[N+](=O)[O-]
InChI:
InChI=1S/C13H11NO4/c1-18-11-5-2-9(3-6-11)12-8-10(14(16)17)4-7-13(12)15/h2-8,15H,1H3
InChIKey:
LBOZGNDBSCRERA-UHFFFAOYSA-N

Cite this record

CBID:244150 http://www.chembase.cn/molecule-244150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)-4-nitrophenol
IUPAC Traditional name
2-(4-methoxyphenyl)-4-nitrophenol
Synonyms
4'-methoxy-5-nitro-1,1'-biphenyl-2-ol
CAS Number
63801-89-8
MDL Number
MFCD06380329
PubChem SID
164300060
PubChem CID
2466759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11987 external link Add to cart Please log in.
Data Source Data ID
PubChem 2466759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8354526  H Acceptors
H Donor LogD (pH = 5.5) 3.0797603 
LogD (pH = 7.4) 2.4419174  Log P 3.0992188 
Molar Refractivity 66.963 cm3 Polarizability 26.247726 Å3
Polar Surface Area 75.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
83 - 85°C expand Show data source
Hydrophobicity(logP)
3.192 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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