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89978-56-3 molecular structure
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1-bromo-4-methoxy-2-methyl-5-nitrobenzene

ChemBase ID: 293074
Molecular Formular: C8H8BrNO3
Molecular Mass: 246.05802
Monoisotopic Mass: 244.96875512
SMILES and InChIs

SMILES:
O=[N+](c1c(OC)cc(C)c(Br)c1)[O-]
Canonical SMILES:
COc1cc(C)c(cc1[N+](=O)[O-])Br
InChI:
InChI=1S/C8H8BrNO3/c1-5-3-8(13-2)7(10(11)12)4-6(5)9/h3-4H,1-2H3
InChIKey:
JZKNYKLYLFXWHT-UHFFFAOYSA-N

Cite this record

CBID:293074 http://www.chembase.cn/molecule-293074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-methoxy-2-methyl-5-nitrobenzene
IUPAC Traditional name
1-bromo-4-methoxy-2-methyl-5-nitrobenzene
Synonyms
1-Bromo-4-methoxy-2-methyl-5-nitrobenzene
CAS Number
89978-56-3
PubChem SID
180678605
PubChem CID
51350492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51350492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0377328  LogD (pH = 7.4) 3.0377328 
Log P 3.0377328  Molar Refractivity 51.5057 cm3
Polarizability 19.481844 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
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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