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63860-31-1 molecular structure
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2-bromo-4-chloro-1-nitrobenzene

ChemBase ID: 68888
Molecular Formular: C6H3BrClNO2
Molecular Mass: 236.45052
Monoisotopic Mass: 234.90356802
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)Br)[N+](=O)[O-]
Canonical SMILES:
Clc1ccc(c(c1)Br)[N+](=O)[O-]
InChI:
InChI=1S/C6H3BrClNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H
InChIKey:
VFMAPIFSXMBTQP-UHFFFAOYSA-N

Cite this record

CBID:68888 http://www.chembase.cn/molecule-68888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-chloro-1-nitrobenzene
IUPAC Traditional name
2-bromo-4-chloro-1-nitrobenzene
Synonyms
2-Bromo-4-chloro-1-nitrobenzene
2-Bromo-4-chloro-1-nitro-benzene
CAS Number
63860-31-1
MDL Number
MFCD08437614
PubChem SID
162034618
PubChem CID
9856124

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2860272  LogD (pH = 7.4) 3.2860272 
Log P 3.2860272  Molar Refractivity 44.8061 cm3
Polarizability 17.202549 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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