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40385-54-4 molecular structure
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2-bromo-4-methyl-1-nitrobenzene

ChemBase ID: 796903
Molecular Formular: C7H6BrNO2
Molecular Mass: 216.03204
Monoisotopic Mass: 214.95819044
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C)Br)[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(c(c1)Br)[N+](=O)[O-]
InChI:
InChI=1S/C7H6BrNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
InChIKey:
JXNZCXHQQAUHBJ-UHFFFAOYSA-N

Cite this record

CBID:796903 http://www.chembase.cn/molecule-796903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-methyl-1-nitrobenzene
IUPAC Traditional name
2-bromo-4-methyl-1-nitrobenzene
Synonyms
2-BroMo-4-Methyl-1-nitrobenzene
CAS Number
40385-54-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4870 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4870 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.195404  LogD (pH = 7.4) 3.195404 
Log P 3.195404  Molar Refractivity 45.0425 cm3
Polarizability 16.919453 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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