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2760-98-7 molecular structure
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benzene-1,3-dicarbohydrazide

ChemBase ID: 111977
Molecular Formular: C8H10N4O2
Molecular Mass: 194.1906
Monoisotopic Mass: 194.08037558
SMILES and InChIs

SMILES:
NNC(=O)c1cc(ccc1)C(=O)NN
Canonical SMILES:
NNC(=O)c1cccc(c1)C(=O)NN
InChI:
InChI=1S/C8H10N4O2/c9-11-7(13)5-2-1-3-6(4-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14)
InChIKey:
UTTHLMXOSUFZCQ-UHFFFAOYSA-N

Cite this record

CBID:111977 http://www.chembase.cn/molecule-111977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,3-dicarbohydrazide
IUPAC Traditional name
benzene-1,3-dicarbohydrazide
Synonyms
ISOPHTHALIC DIHYDRAZIDE
Isophthalohydrazide
CAS Number
2760-98-7
EC Number
220-425-7
MDL Number
MFCD00025117
PubChem SID
162097257
PubChem CID
72700

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72700 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.516737  H Acceptors
H Donor LogD (pH = 5.5) -0.92006975 
LogD (pH = 7.4) -0.918446  Log P -0.91842496 
Molar Refractivity 53.183 cm3 Polarizability 18.898525 Å3
Polar Surface Area 110.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
95+% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222027 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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