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101682-68-2 molecular structure
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3-bromo-4-nitrobenzaldehyde

ChemBase ID: 293747
Molecular Formular: C7H4BrNO3
Molecular Mass: 230.01556
Monoisotopic Mass: 228.93745499
SMILES and InChIs

SMILES:
O=Cc1ccc([N+](=O)[O-])c(Br)c1
Canonical SMILES:
O=Cc1ccc(c(c1)Br)[N+](=O)[O-]
InChI:
InChI=1S/C7H4BrNO3/c8-6-3-5(4-10)1-2-7(6)9(11)12/h1-4H
InChIKey:
ZVNHPTMSLSAAET-UHFFFAOYSA-N

Cite this record

CBID:293747 http://www.chembase.cn/molecule-293747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-nitrobenzaldehyde
IUPAC Traditional name
3-bromo-4-nitrobenzaldehyde
Synonyms
3-Bromo-4-nitrobenzaldehyde
CAS Number
101682-68-2
PubChem SID
180679278
PubChem CID
3770841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3770841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.394485  LogD (pH = 7.4) 2.394485 
Log P 2.394485  Molar Refractivity 46.5853 cm3
Polarizability 17.17244 Å3 Polar Surface Area 60.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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