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423165-33-7 molecular structure
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1-bromo-4-(2-nitroethoxy)benzene

ChemBase ID: 294224
Molecular Formular: C8H8BrNO3
Molecular Mass: 246.05802
Monoisotopic Mass: 244.96875512
SMILES and InChIs

SMILES:
Brc1ccc(cc1)OCC[N+](=O)[O-]
Canonical SMILES:
Brc1ccc(cc1)OCC[N+](=O)[O-]
InChI:
InChI=1S/C8H8BrNO3/c9-7-1-3-8(4-2-7)13-6-5-10(11)12/h1-4H,5-6H2
InChIKey:
SALZVZPKLDWAQA-UHFFFAOYSA-N

Cite this record

CBID:294224 http://www.chembase.cn/molecule-294224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-(2-nitroethoxy)benzene
IUPAC Traditional name
1-bromo-4-(2-nitroethoxy)benzene
Synonyms
2-Bromo-5-nitroethoxybenzene
CAS Number
423165-33-7
MDL Number
MFCD03790890
PubChem SID
180679755
PubChem CID
52987837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD72000 Please log in.
Data Source Data ID
PubChem 52987837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.318465  H Acceptors
H Donor LogD (pH = 5.5) 2.4350975 
LogD (pH = 7.4) 2.0985298  Log P 2.4416368 
Molar Refractivity 49.7584 cm3 Polarizability 19.586 Å3
Polar Surface Area 52.37 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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