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1187386-34-0 molecular structure
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4-bromo-2-(tert-butoxy)-1-nitrobenzene

ChemBase ID: 290544
Molecular Formular: C10H12BrNO3
Molecular Mass: 274.11118
Monoisotopic Mass: 273.00005525
SMILES and InChIs

SMILES:
O=[N+](c1ccc(Br)cc1OC(C)(C)C)[O-]
Canonical SMILES:
CC(Oc1cc(Br)ccc1[N+](=O)[O-])(C)C
InChI:
InChI=1S/C10H12BrNO3/c1-10(2,3)15-9-6-7(11)4-5-8(9)12(13)14/h4-6H,1-3H3
InChIKey:
OBNMIXKTQATJQY-UHFFFAOYSA-N

Cite this record

CBID:290544 http://www.chembase.cn/molecule-290544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-(tert-butoxy)-1-nitrobenzene
IUPAC Traditional name
4-bromo-2-(tert-butoxy)-1-nitrobenzene
Synonyms
4-Bromo-2-(tert-butoxy)-1-nitrobenzene
CAS Number
1187386-34-0
PubChem SID
180676075
PubChem CID
46739497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229738 Please log in.
Data Source Data ID
PubChem 46739497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.578271  LogD (pH = 7.4) 3.578271 
Log P 3.578271  Molar Refractivity 60.2701 cm3
Polarizability 23.150915 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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