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40754-13-0 molecular structure
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2-[1-(2-phenylhydrazin-1-ylidene)ethyl]aniline

ChemBase ID: 148212
Molecular Formular: C14H15N3
Molecular Mass: 225.289
Monoisotopic Mass: 225.1265975
SMILES and InChIs

SMILES:
C/C(=N\Nc1ccccc1)/c1ccccc1N
Canonical SMILES:
Nc1ccccc1/C(=N/Nc1ccccc1)/C
InChI:
InChI=1S/C14H15N3/c1-11(13-9-5-6-10-14(13)15)16-17-12-7-3-2-4-8-12/h2-10,17H,15H2,1H3
InChIKey:
OHOPPWNOBIEEIT-UHFFFAOYSA-N

Cite this record

CBID:148212 http://www.chembase.cn/molecule-148212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(2-phenylhydrazin-1-ylidene)ethyl]aniline
IUPAC Traditional name
2-[1-(2-phenylhydrazin-1-ylidene)ethyl]aniline
Synonyms
2′-Aminoacetophenone phenylhydrazone
2'-氨基苯乙酮苯腙
CAS Number
40754-13-0
MDL Number
MFCD00799468
PubChem SID
24869437
162242389
PubChem CID
9654732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
458163 external link Add to cart Please log in.
Data Source Data ID
PubChem 9654732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9039984  H Acceptors
H Donor LogD (pH = 5.5) -0.25718662 
LogD (pH = 7.4) 0.7970774  Log P 2.816832 
Molar Refractivity 72.8989 cm3 Polarizability 26.624102 Å3
Polar Surface Area 50.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-108 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
97% expand Show data source
Linear Formula
H2NC6H4C(=NNHC6H5)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 458163 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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