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1020718-97-1

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Basic Information
CAS No.: 1020718-97-1
Name: 4-Amino-3-methylbiphenyl-2',3',4',5',6'-D5
Molecular Structure:
Molecular Structure of 1020718-97-1 (4-Amino-3-methylbiphenyl-2',3',4',5',6'-D5)
Formula: C13H8D5N
Molecular Weight: 188.28
Synonyms: 2-Methyl-4-(2,3,4,5,6-pentadeuteriophenyl)aniline;
Density: 1.087 g/cm3
Melting Point: 38-39 °C
Boiling Point: 312.087 °C at 760 mmHg
Flash Point: 151.03 °C
Appearance: Off white crystal
PSA: 26.02000
LogP: 3.82540
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Specification

The chemical with CAS registry number of 1020718-97-1 is known as 4-Amino-3-methylbiphenyl-2',3',4',5',6'-D5. The systematic name is 2-Methyl-4-(2,3,4,5,6-pentadeuteriophenyl)aniline. It belongs to product categories of Isotope Labeled Compounds; Mutagenesis Research Chemicals. In addition, the formula is C13H8D5N and the molecular weight is 188.28. What's more, this chemical is a off white crystal and it is a aromatic amine with carcinogenic and mutagenic properties.

Physical properties about 4-Amino-3-methylbiphenyl-2',3',4',5',6'-D5 are: (1)ACD/LogP: 3.13; (2)ACD/LogD (pH 5.5): 3.113; (3)ACD/LogD (pH 7.4): 3.13; (4)ACD/BCF (pH 5.5): 135.422; (5)ACD/BCF (pH 7.4): 140.899; (6)ACD/KOC (pH 5.5): 1154.825; (7)ACD/KOC (pH 7.4): 1201.529; (8)#H bond acceptors: 1; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2 ; (11)Index of Refraction: 1.608; (12)Molar Refractivity: 59.906 cm3; (13)Molar Volume: 173.274 cm3; (14)Surface Tension: 43.155 dyne/cm; (15)Density: 1.087 g/cm3; (16)Flash Point: 151.03 °C; (17)Enthalpy of Vaporization: 55.306 kJ/mol; (18)Boiling Point: 312.087 °C at 760 mmHg; (19)Vapour Pressure: 0.001 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: [2H]c1c(c(c(c(c1[2H])[2H])c2ccc(c(c2)C)N)[2H])[2H]
2. InChI: InChI=1/C13H13N/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h2-9H,14H2,1H3/i2D,3D,4D,5D,6D
3. InChIKey: WAFBISYQIGCOQU-VIQYUKPQEN
4. Std. InChI: InChI=1S/C13H13N/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h2-9H,14H2,1H3/i2D,3D,4D,5D,6D
5. Std. InChIKey: WAFBISYQIGCOQU-VIQYUKPQSA-N