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Name |
(6R,7S)-2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one |
EINECS | N/A |
CAS No. | 189098-29-1 | Density | 1.288 g/cm3 |
PSA | 37.38000 | LogP | 0.25770 |
Solubility | at 25 deg C (mg/L): 1.868e+005 in water | Melting Point |
N/A |
Formula | C8H9NO2 | Boiling Point | 287.6 °C at 760 mmHg |
Molecular Weight | 151.165 | Flash Point | 135.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Azabicyclo[2.2.1]hept-5-en-3-one,2-acetyl-, (1R)-; |
Article Data | 4 |
The (6R,7S)-2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one, with cas registry number 189098-29-1, belongs to the following product categories: ACETYLGROUP. It has the systematic name of 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one. And it is also named 2-azabicyclo[2.2.1]hept-5-en-3-one, 2-acetyl-.
Physical properties about this chemical are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.2; (8)ACD/KOC (pH 7.4): 34.2; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 38.22 cm3; (15)Molar Volume: 117.3 cm3; (16)Polarizability: 15.15×10-24cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Enthalpy of Vaporization: 52.68 kJ/mol; (19)Vapour Pressure: 0.00246 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(OC)c1ccccc1
(2)InChI: InChI=1/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
(3)InChIKey: DIWVBIXQCNRCFE-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
(5)Std. InChIKey: DIWVBIXQCNRCFE-UHFFFAOYSA-N