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26567-78-2 molecular structure
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4-(phenylamino)pent-3-en-2-one

ChemBase ID: 152910
Molecular Formular: C11H13NO
Molecular Mass: 175.22702
Monoisotopic Mass: 175.09971404
SMILES and InChIs

SMILES:
C/C(=C\C(=O)C)/Nc1ccccc1
Canonical SMILES:
C/C(=C\C(=O)C)/Nc1ccccc1
InChI:
InChI=1S/C11H13NO/c1-9(8-10(2)13)12-11-6-4-3-5-7-11/h3-8,12H,1-2H3
InChIKey:
JLTWHWBUKGOPLH-UHFFFAOYSA-N

Cite this record

CBID:152910 http://www.chembase.cn/molecule-152910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(phenylamino)pent-3-en-2-one
IUPAC Traditional name
4-(phenylamino)pent-3-en-2-one
Synonyms
4-Phenylamino-3-penten-2-one
4-苯氨基-3-戊烯-2-酮
CAS Number
26567-78-2
MDL Number
MFCD01111655
PubChem SID
162247053
24880812
PubChem CID
5709797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
575569 external link Add to cart Please log in.
Data Source Data ID
PubChem 5709797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.705923  H Acceptors
H Donor LogD (pH = 5.5) 1.7787987 
LogD (pH = 7.4) 1.7788016  Log P 1.7788016 
Molar Refractivity 56.6298 cm3 Polarizability 20.516884 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-52 °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
C6H5NC(CH3)CHCOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 575569 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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