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| CAS No.: | 5227-51-0 |
|---|---|
| Name: | 1-Methylazepane-2-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C8H15NO2 |
| Molecular Weight: | 157.21 |
| Synonyms: | 1H-Azepine-2-carboxylic acid, hexahydro-1-methyl-; |
| Density: | 1.065 g/cm3 |
| Boiling Point: | 264.9 °C at 760 mmHg |
| Flash Point: | 114 °C |
| PSA: | 40.54000 |
| LogP: | 0.88330 |
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Specification
The IUPAC name of this chemical is 1-Methylazepane-2-carboxylic acid. With the CAS registry number 5227-51-0 , it is also named as 1H-azepine-2-carboxylic acid, hexahydro-1-methyl-. In addition, the molecular formula is C8H15NO2 and the molecular weight is 157.21. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.96; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 29.54 Å2; (10)Index of Refraction: 1.482; (11)Molar Refractivity: 42.05 cm3; (12)Molar Volume: 147.4 cm3; (13)Polarizability: 16.67 ×10-24cm3; (14)Surface Tension: 38.4 dyne/cm; (15)Density: 1.065 g/cm3; (16)Flash Point: 114 °C; (17)Enthalpy of Vaporization: 55.35 kJ/mol; (18)Boiling Point: 264.9 °C at 760 mmHg; (19)Vapour Pressure: 0.00275 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1N(C)CCCCC1
(2)InChI: InChI=1/C8H15NO2/c1-9-6-4-2-3-5-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
(3)InChIKey: ZIXXDILCCSWEGB-UHFFFAOYAV