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103596-09-8 molecular structure
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3,4-diaminobenzohydrazide

ChemBase ID: 34667
Molecular Formular: C7H10N4O
Molecular Mass: 166.1805
Monoisotopic Mass: 166.08546096
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)N)N)NN
Canonical SMILES:
NNC(=O)c1ccc(c(c1)N)N
InChI:
InChI=1S/C7H10N4O/c8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,8-10H2,(H,11,12)
InChIKey:
YGCXQTYRSKMILM-UHFFFAOYSA-N

Cite this record

CBID:34667 http://www.chembase.cn/molecule-34667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-diaminobenzohydrazide
IUPAC Traditional name
3,4-diaminobenzohydrazide
Synonyms
3,4-Diaminobenzohydrazide
3,4-Diaminobenzhydrazide
3,4-二氨基苯酰肼
CAS Number
103596-09-8
103956-09-8
MDL Number
MFCD00017069
PubChem SID
160997974
24881011
PubChem CID
4530104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4530104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.335474  H Acceptors
H Donor LogD (pH = 5.5) -1.1344903 
LogD (pH = 7.4) -1.1304927  Log P -1.1304415 
Molar Refractivity 49.0213 cm3 Polarizability 16.887432 Å3
Polar Surface Area 107.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-150°C expand Show data source
157-161 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H10N4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579750 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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