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CAS No.: | 3543-72-4 |
---|---|
Name: | ethyl 4-(1-methyl-5-nitro-1H-benzo[d]imidazol-2-yl)butanoate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C14H17N3O4 |
Molecular Weight: | 291.307 |
Synonyms: | 1-Methyl-5-nitro-1H-benzimidazole-2-butanoic acid ethyl ester |
EINECS: | 686-742-1 |
Density: | 1.3 g/cm3 |
Melting Point: | 100-104°C |
Boiling Point: | 481 °C at 760 mmHg |
Flash Point: | 244.7 °C |
PSA: | 89.94000 |
LogP: | 2.89050 |
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The CAS registry number of 1-Methyl-5-nitro-1H-benzimidazole-2-butanoic acid ethyl ester is 3543-72-4. In addition, the molecular formula is C14H17N3O4 and the molecular weight is 291.30. The IUPAC name is ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about 1-Methyl-5-nitro-1H-benzimidazole-2-butanoic acid ethyl ester are: (1)ACD/LogP: 2.74; (2)ACD/LogD (pH 5.5): 2.73; (3)ACD/LogD (pH 7.4): 2.73; (4)#H bond acceptors: 7; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 89.94 Å2; (7)Index of Refraction: 1.599; (8)Molar Refractivity: 76.5 cm3; (9)Molar Volume: 223.8 cm3; (10)Polarizability: 30.33 ×10-24cm3; (11)Surface Tension: 49.6 dyne/cm; (12)Density: 1.3 g/cm3; (13)Flash Point: 244.7 °C; (14)Enthalpy of Vaporization: 74.56 kJ/mol; (15)Boiling Point: 481 °C at 760 mmHg; (16)Vapour Pressure: 2.08E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)CCCc1nc2cc(ccc2n1C)[N+](=O)[O-]
(2)Std.InChI: InChI=1S/C14H17N3O4/c1-3-21-14(18)6-4-5-13-15-11-9-10(17(19)20)7-8-12(11)16(13)2/h7-9H,3-6H2,1-2H3
(3)Std.InChIKey: VJVBGSJZBDBEIF-UHFFFAOYSA-N