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102-01-2 molecular structure
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3-oxo-N-phenylbutanamide

ChemBase ID: 104082
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
CC(=O)CC(=O)Nc1ccccc1
Canonical SMILES:
O=C(Nc1ccccc1)CC(=O)C
InChI:
InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChIKey:
DYRDKSSFIWVSNM-UHFFFAOYSA-N

Cite this record

CBID:104082 http://www.chembase.cn/molecule-104082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-N-phenylbutanamide
IUPAC Traditional name
acetoacetanilide
Synonyms
Acetoacetanilide
alpha-Acetylacetanilide
3-oxo-N-phenylbutanamide
3-Oxo-N-phenylbutanamide
ACETOACETANILIDE
N-乙酰乙酰苯胺
CAS Number
102-01-2
EC Number
202-996-4
MDL Number
MFCD00008780
Beilstein Number
473419
Merck Index
1458
PubChem SID
24878321
24901924
162091630
24891360
PubChem CID
7592

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.769426  H Acceptors
H Donor LogD (pH = 5.5) 1.4328078 
LogD (pH = 7.4) 1.4326248  Log P 1.4328102 
Molar Refractivity 50.8162 cm3 Polarizability 18.96384 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82 °C expand Show data source
83-86°C expand Show data source
83-88 °C(lit.) expand Show data source
Boiling Point
129°C/24mm expand Show data source
Flash Point
150°C(302°F) expand Show data source
162 °C expand Show data source
162.7°C expand Show data source
323.6 °F expand Show data source
Auto Ignition Point
843 °F expand Show data source
Density
1.26 g/cm3 at 20 °C expand Show data source
1.260 expand Show data source
Vapor Pressure
.01 hPa at 20 °C expand Show data source
Vapor Density
6.1 (vs air) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AK4200000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
21/22 expand Show data source
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
H302-H312 expand Show data source
GHS Precautionary statements
P280 expand Show data source
P280F expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% expand Show data source
≥99.5% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3COCH2CONHC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals InterBioScreen InterBioScreen Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154681 external link
(3-Oxo-N-phenylbutanamide) Crystalline
Sigma Aldrich - 538329 external link
Packaging
500 g in poly bottle
Sigma Aldrich - W517607 external link
Packaging
1 sample in glass bottle
10 kg in fiber drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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