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1527-98-6 molecular structure
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1-butylidene-2-(2,4-dinitrophenyl)hydrazine

ChemBase ID: 158691
Molecular Formular: C10H12N4O4
Molecular Mass: 252.22668
Monoisotopic Mass: 252.08585488
SMILES and InChIs

SMILES:
CCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
CCC/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C10H12N4O4/c1-2-3-6-11-12-9-5-4-8(13(15)16)7-10(9)14(17)18/h4-7,12H,2-3H2,1H3
InChIKey:
IKGRHEWIFBFXPP-UHFFFAOYSA-N

Cite this record

CBID:158691 http://www.chembase.cn/molecule-158691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butylidene-2-(2,4-dinitrophenyl)hydrazine
IUPAC Traditional name
1-butylidene-2-(2,4-dinitrophenyl)hydrazine
Synonyms
Butyraldehyde-2,4-dinitrophenylhydrazone
Butyraldehyde-2,4-dinitrophenylhydrazone
Butyraldehyde-2,4-DNPH
丁醛-2,4-二硝基苯腙
丁醛-2,4-二硝基苯腙
丁醛-2,4-DNPH
CAS Number
1527-98-6
MDL Number
MFCD00191327
PubChem SID
24866875
162252827
24867878
PubChem CID
9601272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9601272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.393071  LogD (pH = 7.4) 3.4030077 
Log P 3.4079754  Molar Refractivity 67.3333 cm3
Polarizability 23.411196 Å3 Polar Surface Area 116.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.054325 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-119 °C(lit.) 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 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Grade
analytical standard expand Show data source
environmental standard expand Show data source
Packaging
ampule of 100 mg expand Show data source
Feature
standard type calibration expand Show data source
Linear Formula
CH3CH2CH2CH=NNHC6H3(NO2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 429635 external link
Packaging
20 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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