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62037-99-4 molecular structure
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[4-(4-nitrophenyl)phenyl]methanol

ChemBase ID: 42902
Molecular Formular: C13H11NO3
Molecular Mass: 229.23134
Monoisotopic Mass: 229.07389322
SMILES and InChIs

SMILES:
c1(ccc(cc1)c1ccc(cc1)CO)[N+](=O)[O-]
Canonical SMILES:
OCc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H11NO3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-8,15H,9H2
InChIKey:
MDUQVWINYYIMOQ-UHFFFAOYSA-N

Cite this record

CBID:42902 http://www.chembase.cn/molecule-42902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-nitrophenyl)phenyl]methanol
IUPAC Traditional name
[4-(4-nitrophenyl)phenyl]methanol
Synonyms
(4'-Nitro[1,1'-biphenyl]-4-yl)methanol
CAS Number
62037-99-4
MDL Number
MFCD09972221
PubChem SID
162047665
PubChem CID
12110911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12110911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.988214  H Acceptors
H Donor LogD (pH = 5.5) 2.7931056 
LogD (pH = 7.4) 2.7931056  Log P 2.7931056 
Molar Refractivity 65.3348 cm3 Polarizability 25.586119 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165 °C expand Show data source
165°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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