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148993-18-4 molecular structure
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3-bromo-4-chlorobenzohydrazide

ChemBase ID: 52049
Molecular Formular: C7H6BrClN2O
Molecular Mass: 249.49234
Monoisotopic Mass: 247.9352025
SMILES and InChIs

SMILES:
C(=O)(c1ccc(c(c1)Br)Cl)NN
Canonical SMILES:
NNC(=O)c1ccc(c(c1)Br)Cl
InChI:
InChI=1S/C7H6BrClN2O/c8-5-3-4(7(12)11-10)1-2-6(5)9/h1-3H,10H2,(H,11,12)
InChIKey:
MPLUVSFWRCWHFP-UHFFFAOYSA-N

Cite this record

CBID:52049 http://www.chembase.cn/molecule-52049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-chlorobenzohydrazide
IUPAC Traditional name
3-bromo-4-chlorobenzohydrazide
Synonyms
3-Bromo-4-chlorobenzhydrazide
CAS Number
148993-18-4
MDL Number
MFCD00270094
PubChem SID
162056812
PubChem CID
2735541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.890547  H Acceptors
H Donor LogD (pH = 5.5) 1.8993587 
LogD (pH = 7.4) 1.9001969  Log P 1.9002078 
Molar Refractivity 52.0481 cm3 Polarizability 19.480888 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
165-168°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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