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22026-39-7 molecular structure
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2H-1,3-benzodioxole-5-carbohydrazide

ChemBase ID: 8560
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
C(=O)(c1cc2c(OCO2)cc1)NN
Canonical SMILES:
NNC(=O)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H8N2O3/c9-10-8(11)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H,10,11)
InChIKey:
RAXBGBHBUFGWPG-UHFFFAOYSA-N

Cite this record

CBID:8560 http://www.chembase.cn/molecule-8560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H-1,3-benzodioxole-5-carbohydrazide
IUPAC Traditional name
2H-1,3-benzodioxole-5-carbohydrazide
Synonyms
1,3-benzodioxole-5-carbohydrazide
1,3-Benzodioxole-5-carboxylic acid hydrazide
3,4-(Methylenedioxy)benzhydrazide
Piperonylic acid hydrazide
3,4-Methylenedioxybenzhydrazide
3,4-亚甲二氧基苯酰肼
CAS Number
22026-39-7
MDL Number
MFCD00060505
PubChem SID
160971867
PubChem CID
89158

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.053314  H Acceptors
H Donor LogD (pH = 5.5) 0.14975081 
LogD (pH = 7.4) 0.15063255  Log P 0.15064389 
Molar Refractivity 45.3874 cm3 Polarizability 17.11831 Å3
Polar Surface Area 73.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174°C expand Show data source
176-178°C 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% 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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