1,3-Phenylenediamine sulfate (541-70-8)

The 1,3-Phenylenediamine sulfate with cas registry number of 541-70-8 belongs to categories of Intermediates of Dyes and Pigments; Organic Chemicals. Its EINECS registry number is 208-791-6. This chemical is also known as m-Phenylenediamine sulfate (1:1). Its systematic name is named as benzene-1,3-diamine sulfate (1:1). And its IUPAC name is named as benzene-1,3-diamine; sulfuric acid.

Physical properties about this chemical are: (1)ACD/LogP: -0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.4 ; (4) ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.08; (8)ACD/KOC (pH 7.4): 16.19; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.48 Å²; (13)Flash Point: 147.6 °C; (14)Enthalpy of Vaporization: 52.21 kJ/mol; (15)Boiling Point: 283.2 °C at 760 mmHg; (16)Vapour Pressure: 0.00321 mmHg at 25°C.

Uses of 1,3-Phenylenediamine sulfate: It can be used as intermediates in organic synthesis and for producing dye. Besides, it also can be used for detecting of bromate, bromide chromic acid, copper dichromate, gold, HOBr, iron, oxygen, ozone, and platinum.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)O.Nc1cccc(N)c1;
(2)InChI: InChI=1/C6H8N2.H2O4S/c7-5-2-1-3-6(8)4-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4);
(3)InChIKey: LDXYDHGRKFMULJ-UHFFFAOYAM