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206559-39-9 molecular structure
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4-bromo-2-chlorobenzohydrazide

ChemBase ID: 52050
Molecular Formular: C7H6BrClN2O
Molecular Mass: 249.49234
Monoisotopic Mass: 247.9352025
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)Br)Cl)NN
Canonical SMILES:
NNC(=O)c1ccc(cc1Cl)Br
InChI:
InChI=1S/C7H6BrClN2O/c8-4-1-2-5(6(9)3-4)7(12)11-10/h1-3H,10H2,(H,11,12)
InChIKey:
ITRFHDNPGFOLFX-UHFFFAOYSA-N

Cite this record

CBID:52050 http://www.chembase.cn/molecule-52050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-chlorobenzohydrazide
IUPAC Traditional name
4-bromo-2-chlorobenzohydrazide
Synonyms
4-Bromo-2-chlorobenzhydrazide
4-bromo-2-chlorobenzohydrazide
CAS Number
206559-39-9
MDL Number
MFCD00270095
PubChem SID
162056813
PubChem CID
2735542

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735542 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.863118  H Acceptors
H Donor LogD (pH = 5.5) 1.8994577 
LogD (pH = 7.4) 1.9001969  Log P 1.9002078 
Molar Refractivity 52.0481 cm3 Polarizability 19.47984 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168 - 170°C expand Show data source
173-175°C expand Show data source
Hydrophobicity(logP)
1.158 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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