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76769-07-8

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Basic Information
CAS No.: 76769-07-8
Name: (2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate
Article Data: 4
Molecular Structure:
Molecular Structure of 76769-07-8 ((2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate)
Formula: C12H13ClF3NO2
Molecular Weight: 295.689
Synonyms: (R)-2-((2-Chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acid;
Density: 1.37 g/cm3
Boiling Point: 381.545 °C at 760 mmHg
Flash Point: 184.552 °C
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Specification

The N-[2-Chloro-4-(trifluoromethyl)phenyl]-D-valine, with the CAS registry number 76769-07-8, is also known as (R)-2-((2-Chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acid. This chemical's molecular formula is C12H13ClF3NO2 and molecular weight is 295.69. What's more, its systematic name is N-[2-Chloro-4-(trifluoromethyl)phenyl]-D-valine. 

Physical properties of N-[2-Chloro-4-(trifluoromethyl)phenyl]-D-valine are: (1)ACD/LogP: 3.121; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): -0.11; (5)ACD/BCF (pH 5.5): 4.37; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 37.47; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.33 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 65.751 cm3; (15)Molar Volume: 215.757 cm3; (16)Polarizability: 26.066×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 184.552 °C; (20)Enthalpy of Vaporization: 66.438 kJ/mol; (21)Boiling Point: 381.545 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1N[C@@H](C(=O)O)C(C)C)C(F)(F)F
(2)Std. InChI: InChI=1S/C12H13ClF3NO2/c1-6(2)10(11(18)19)17-9-4-3-7(5-8(9)13)12(14,15)16/h3-6,10,17H,1-2H3,(H,18,19)/t10-/m1/s1
(3)Std. InChIKey: YKSHSSFDOHACTC-SNVBAGLBSA-N