CAS No.4514-53-8,6-(4-CHLOROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4514-53-8
Name:	6-(4-CHLOROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
Article Data:	5

Formula:	C₉H₈ClN₅
Molecular Weight:	221.649
Synonyms:	6-(4-Chlorophenyl)-1, 3, 5-triazine-2, 4-diamine;NSC 211975;
Density:	1.468 g/cm³
Melting Point:	248-252 °C (lit.)
Boiling Point:	513.5 °C at 760 mmHg
Flash Point:	264.4 °C
Hazard Symbols:	Xn, Xi
Risk Codes:	22-36/37/38
Safety:	26-36
PSA:	90.71000
LogP:	2.51880

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Specification

The 1, 3, 5-Triazine-2, 4-diamine, 6-(4-chlorophenyl)-, with the CAS registry number of 4514-53-8, is also known as 2, 4-Diamino-6-(4-chlorophenyl)-1, 3, 5-triazine. It belongs to the product categories of Halogenated Heterocycles; Heterocyclic Building Blocks; Triazines; TriazinesBuilding Blocks. This chemical's molecular formula is C₉H₈ClN₅ and molecular weight is 221.65. What's more, its IUPAC name is 6-(4-Chlorophenyl)-1, 3, 5-triazine-2, 4-diamine.

Physical properties about 1, 3, 5-Triazine-2, 4-diamine, 6-(4-chlorophenyl)- are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 33.88; (6)ACD/BCF (pH 7.4): 34.43; (7)ACD/KOC (pH 5.5): 431.22; (8)ACD/KOC (pH 7.4): 438.28; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.15 Å²; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 58.48 cm³; (15)Molar Volume: 150.9 cm³; (16)Surface Tension: 79.5 dyne/cm; (17)Density: 1.468 g/cm³; (18)Flash Point: 264.4 °C; (19)Enthalpy of Vaporization: 78.49 kJ/mol; (20)Boiling Point: 513.5 °C at 760 mmHg; (21)Vapour Pressure: 1.17E-10 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful if swallowed. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)c2nc(nc(n2)N)N
(2) InChI: InChI=1/C9H8ClN5/c10-6-3-1-5(2-4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)
(3) InChIKey: ZHMAVICRSKFCFD-UHFFFAOYAS