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| CAS No.: | 73863-44-2 |
|---|---|
| Name: | 4-CHLORO-N-(3-METHYLPHENYL)BUTANAMIDE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C11H14ClNO |
| Molecular Weight: | 211.691 |
| Synonyms: | 4-chloro-N-(3-methylphenyl)butanamide; |
| Density: | 1.155 g/cm3 |
| Boiling Point: | 378.8 °C at 760 mmHg |
| Flash Point: | 182.9 °C |
| PSA: | 32.59000 |
| LogP: | 3.60200 |
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Specification
The Butanamide, 4-chloro-N-(3-methylphenyl)-, with the CAS registry number 73863-44-2, has the systematic name and IUPAC name of 4-chloro-N-(3-methylphenyl)butanamide. And the molecular formula of the chemical is C11H14ClNO.
The characteristics of Butanamide, 4-chloro-N-(3-methylphenyl)- are as followings: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.26; (6)ACD/BCF (pH 7.4): 49.26; (7)ACD/KOC (pH 5.5): 566.38; (8)ACD/KOC (pH 7.4): 566.38; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 59.46 cm3; (15)Molar Volume: 183.1 cm3; (16)Polarizability: 23.57×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.155 g/cm3; (19)Flash Point: 182.9 °C; (20)Enthalpy of Vaporization: 62.67 kJ/mol; (21)Boiling Point: 378.8 °C at 760 mmHg; (22)Vapour Pressure: 6.13E-06 mmHg at 25°C.
Preparation of Butanamide, 4-chloro-N-(3-methylphenyl)-: This chemical can be prepared by 3-methyl-aniline and 4-chloro-butyryl chloride. The reaction will need menstruum diethyl ether. The reaction time is 5 minutes with temperature of 0°C, and the yield is about 97%.
Uses of Butanamide, 4-chloro-N-(3-methylphenyl)-: It can react with N,N-dimethyl-formamide to produce 2-chloro-3-(2-chloro-ethyl)-7-methyl-quinoline. This reaction will need reagent phosphoryl chloride. The reaction time is 2 hours with temperature of 75°C, and the yield is about 90%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc1cc(ccc1)C)CCCCl
(2)InChI: InChI=1/C11H14ClNO/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)
(3)InChIKey: GBYXVHYDSWAERN-UHFFFAOYAS