-
Name
N-[3-(3-DIMETHYLAMINO-1-OXO-2-PROPENYL)PHENYL]ACETAMIDE
- EINECS
- CAS No. 96605-61-7
- Article Data17
- CAS DataBase
- Density 1.136 g/cm3
- Solubility
- Melting Point
- Formula C13H16N2O2
- Boiling Point 425.4 °C at 760 mmHg
- Molecular Weight 232.282
- Flash Point 211.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Acetamide,N-[3-[3-(dimethylamino)-1-oxo-2-propenyl]phenyl]- (9CI);3-Dimethylamino-1-(3-acetamidophenyl)-2-propen-1-one;N-[3-(3-Dimethylaminoacryloyl)phenyl]acetamide;N-[3-[3-(Dimethylamino)-1-oxo-2-propenyl]phenyl]acetamide;
- PSA 49.41000
- LogP 1.97600
Acetamide,N-[3-[3-(dimethylamino)-1-oxo-2-propen-1-yl]phenyl]- Specification
The Acetamide,N-[3-[3-(dimethylamino)-1-oxo-2-propen-1-yl]phenyl]- is an organic compound with the formula C13H16N2O2. The systematic name of this chemical is N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]acetamide. With the CAS registry number 96605-61-7, it is also named as N-[3-(3-Dimethylamino-1-oxo-2-propenyl)phenyl]acetamide.
The other characteristics of Acetamide,N-[3-[3-(dimethylamino)-1-oxo-2-propen-1-yl]phenyl]- can be summarized as: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.56; (7)ACD/KOC (pH 5.5): 17.88; (8)ACD/KOC (pH 7.4): 143.77; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.41 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 68.23 cm3; (15)Molar Volume: 204.4 cm3; (16)Polarizability: 27.04×10-24 cm3; (17)Surface Tension: 44.6 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 211.1 °C; (20)Enthalpy of Vaporization: 68 kJ/mol; (21)Boiling Point: 425.4 °C at 760 mmHg; (22)Vapour Pressure: 1.92E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:CC(=O)Nc1cccc(c1)C(=O)C=CN(C)C
2. InChI:InChI=1/C13H16N2O2/c1-10(16)14-12-6-4-5-11(9-12)13(17)7-8-15(2)3/h4-9H,1-3H3,(H,14,16)
3. InChIKey:AIWCFDGABJPHDI-UHFFFAOYAU
4. Std. InChI:InChI=1S/C13H16N2O2/c1-10(16)14-12-6-4-5-11(9-12)13(17)7-8-15(2)3/h4-9H,1-3H3,(H,14,16)
5. Std. InChIKey:AIWCFDGABJPHDI-UHFFFAOYSA-N
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