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865624-17-5 molecular structure
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1-(bromomethyl)-3-chloro-5-nitrobenzene

ChemBase ID: 289741
Molecular Formular: C7H5BrClNO2
Molecular Mass: 250.4771
Monoisotopic Mass: 248.91921809
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cc(CBr)cc(Cl)c1
Canonical SMILES:
BrCc1cc(Cl)cc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C7H5BrClNO2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,4H2
InChIKey:
WVOZXINFVGMMDY-UHFFFAOYSA-N

Cite this record

CBID:289741 http://www.chembase.cn/molecule-289741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-3-chloro-5-nitrobenzene
IUPAC Traditional name
1-(bromomethyl)-3-chloro-5-nitrobenzene
Synonyms
1-(Bromomethyl)-3-chloro-5-nitrobenzene
CAS Number
865624-17-5
MDL Number
MFCD11505896
PubChem SID
180675272
PubChem CID
46737706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD225583 Please log in.
Data Source Data ID
PubChem 46737706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2900121  LogD (pH = 7.4) 3.2900121 
Log P 3.2900121  Molar Refractivity 50.0337 cm3
Polarizability 18.889591 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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