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CAS No.: | 70786-75-3 |
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Name: | [1,1'-Biphenyl]-4-amine,2'-methyl-3-(methyl-d3)- (9CI) |
Molecular Structure: | |
Formula: | C14H12D3N |
Molecular Weight: | 200.2941 |
Synonyms: | [1,1'-biphenyl]-4-amine, 2'-methyl-3-(methyl-d_3_)-; 2'-Methyl-3-(~2~H_3_)methyl-4-biphenylamine |
Density: | 1.056g/cm3 |
Boiling Point: | 310.4 °C at 760 mmHg |
Flash Point: | 146.5 °C |
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The [1,1'-Biphenyl]-4-amine,2'-methyl-3-(methyl-d3)- (9CI), with CAS registry number 70786-75-3, has the systematic name of 2'-methyl-3-(2H3)methylbiphenyl-4-amine. And the chemical formula of this chemical is C14H12D3N. Its molecular structure is 200.2941.
Physical properties of [1,1'-Biphenyl]-4-amine,2'-methyl-3-(methyl-d3)- (9CI): (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.67; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 357.99; (6)ACD/BCF (pH 7.4): 374.73; (7)ACD/KOC (pH 5.5): 2311.8; (8)ACD/KOC (pH 7.4): 2419.93; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 64.73 cm3; (15)Molar Volume: 189.5 cm3; (16)Polarizability: 25.66×10-24cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.056 g/cm3; (19)Flash Point: 146.5 °C; (20)Enthalpy of Vaporization: 55.13 kJ/mol; (21)Boiling Point: 310.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000601 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])c1cc(ccc1N)c2ccccc2C
(2)InChI: InChI=1/C14H15N/c1-10-5-3-4-6-13(10)12-7-8-14(15)11(2)9-12/h3-9H,15H2,1-2H3/i2D3
(3)InChIKey: HSQVHYANHDSFFI-BMSJAHLVEQ
(4)Std. InChI: InChI=1S/C14H15N/c1-10-5-3-4-6-13(10)12-7-8-14(15)11(2)9-12/h3-9H,15H2,1-2H3/i2D3
(5)Std. InChIKey: HSQVHYANHDSFFI-BMSJAHLVSA-N