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52414-97-8 molecular structure
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1-bromo-3-methyl-2-nitrobenzene

ChemBase ID: 140655
Molecular Formular: C7H6BrNO2
Molecular Mass: 216.03204
Monoisotopic Mass: 214.95819044
SMILES and InChIs

SMILES:
Cc1cccc(c1[N+](=O)[O-])Br
Canonical SMILES:
[O-][N+](=O)c1c(C)cccc1Br
InChI:
InChI=1S/C7H6BrNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
InChIKey:
XDKMDDOCVPNVMB-UHFFFAOYSA-N

Cite this record

CBID:140655 http://www.chembase.cn/molecule-140655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-methyl-2-nitrobenzene
IUPAC Traditional name
1-bromo-3-methyl-2-nitrobenzene
Synonyms
3-Bromo-2-nitrotoluene
3-溴-2-硝基甲苯
CAS Number
52414-97-8
MDL Number
MFCD02673631
PubChem SID
24878846
162234896
PubChem CID
142929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
545732 external link Add to cart Please log in.
Data Source Data ID
PubChem 142929 external link

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 46.0467 cm3
Polarizability 16.921114 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
25-29 °C(lit.) expand Show data source
Density
1.612 g/mL at 25 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3C6H3(NO2)Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 545732 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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