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26697-35-8 molecular structure
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4-(benzyloxy)-2-nitroaniline

ChemBase ID: 161831
Molecular Formular: C13H12N2O3
Molecular Mass: 244.24598
Monoisotopic Mass: 244.08479225
SMILES and InChIs

SMILES:
c1cc(cc(c1N)[N+](=O)[O-])OCc1ccccc1
Canonical SMILES:
[O-][N+](=O)c1cc(OCc2ccccc2)ccc1N
InChI:
InChI=1S/C13H12N2O3/c14-12-7-6-11(8-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9,14H2
InChIKey:
JGVXQZRIRQLMHA-UHFFFAOYSA-N

Cite this record

CBID:161831 http://www.chembase.cn/molecule-161831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-2-nitroaniline
IUPAC Traditional name
4-(benzyloxy)-2-nitroaniline
Synonyms
2-Nitro-4-(phenylmethoxy)benzenamine
Aniline, 4-(benzyloxy)-2-nitro- (8CI)
(4-Benzyloxy-2-nitrophenyl)amine
2-Nitro-4-(benzyloxy)aniline
4-(Benzyloxy)-2-nitroaniline
NSC 93775
4-Benzyloxy-2-nitroaniline
CAS Number
26697-35-8
PubChem SID
162255966
PubChem CID
261497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B287065 external link Add to cart
PubChem 261497 external link
Data Source Data ID Price
TRC
B287065 external link Add to cart Please log in.
Data Source Data ID
PubChem 261497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.046535  H Acceptors
H Donor LogD (pH = 5.5) 3.3011007 
LogD (pH = 7.4) 3.3011057  Log P 3.301106 
Molar Refractivity 69.1589 cm3 Polarizability 25.440655 Å3
Polar Surface Area 81.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Red Solid expand Show data source
Melting Point
136-138°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Wang, L., et al.: J. Med. Chem., 50, 4162 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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