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| CAS No.: | 208665-95-6 |
|---|---|
| Name: | 3-bromo-4-(2-methylpropoxy)benzonitrile |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C11H12BrNO |
| Molecular Weight: | 254.126 |
| Synonyms: | 3-bromo-4-(2-methylpropoxy)nitrile; |
| Density: | 1.369 g/cm3 |
| Boiling Point: | 319.417 °C at 760 mmHg |
| Flash Point: | 146.978 °C |
| PSA: | 33.02000 |
| LogP: | 3.35558 |
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- Total:31 Page 1 of 1 1
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Specification
The Benzonitrile, 3-bromo-4-(2-methylpropoxy)-, with the cas register number 208665-95-6, has its systematic name of 3-bromo-4-isobutoxy-benzonitrile. This chemical is usually applied in the pharmaceutic intermediates.
The physical properties of this chemical could be summarized as: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.752; (4)ACD/LogD (pH 7.4): 3.752; (5)ACD/BCF (pH 5.5): 418.054; (6)ACD/BCF (pH 7.4): 418.054; (7)ACD/KOC (pH 5.5): 2617.47; (8)ACD/KOC (pH 7.4): 2617.47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 33.02 ; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 59.276 cm3; (15)Molar Volume: 185.56 cm3; (16)Polarizability: 23.499×10-24 cm3; (17)Surface Tension: 45.101 dyne/cm; (18)Density: 1.369 g/cm3; (19)Flash Point: 146.978 °C; (20)Enthalpy of Vaporization: 56.1 kJ/mol; (21)Boiling Point: 319.417 °C at 760 mmHg.
Additionally, you could convert the following datas information into the molecular structure:
SMILES:CC(C)COc1ccc(cc1Br)C#N
InChI:InChI=1/C11H12BrNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5,8H,7H2,1-2H3
InChIKey:KMXCJFAXAMLPTC-UHFFFAOYAK