1.Introduction of 3-Methyl-2-benzothiazolinone hydrazone hydrochloride monohydrate

The 2(3H)-Benzothiazolone,3-methyl-, hydrazone, hydrochloride, hydrate (1:1:1), with CAS registry number 38894-11-0, belongs to the following product category: Xanthones. It has the systematic name of (2Z)-2-hydrazono-3-methyl-2,3-dihydro-1,3-benzothiazole hydrochloride hydrate. This chemical is a kind of white to beige crystalline powder. And the chemical formula of this chemical is C₈H₉N₃S^.HCl^.H₂O. What's more, its EINECS is 238-428-7.

2.Physical properties of 2(3H)-Benzothiazolone,3-methyl-, hydrazone, hydrochloride, hydrate (1:1:1)

(1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 8.98; (6)ACD/BCF (pH 7.4): 9.88; (7)ACD/KOC (pH 5.5): 162.85; (8)ACD/KOC (pH 7.4): 179.27; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.14 Å²; (13)Flash Point: 161.2 °C; (14)Enthalpy of Vaporization: 58.67 kJ/mol; (15)Boiling Point: 342.9 °C at 760 mmHg; (16)Vapour Pressure: 7.31E-05 mmHg at 25°C.

3.Safety information of 3-Methyl-2-benzothiazolinone hydrazone hydrochloride monohydrate

The 2(3H)-Benzothiazolone,3-methyl-, hydrazone, hydrochloride, hydrate (1:1:1) irritates to eyes, respiratory system and skin. And it is toxic if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

4.Structure descriptors of 3-Methyl-2-benzothiazolinone hydrazone hydrochloride monohydrate

(1)SMILES: Cl.O.N(=C2\Sc1ccccc1N2C)\N
(2)InChI: InChI=1/C8H9N3S.ClH.H2O/c1-11-6-4-2-3-5-7(6)12-8(11)10-9;;/h2-5H,9H2,1H3;1H;1H2/b10-8-
(3)InChIKey: IYXXQOGEFHAQGU-GPWRMYTLBG
(4)Std. InChI: InChI=1S/C8H9N3S.ClH.H2O/c1-11-6-4-2-3-5-7(6)12-8(11)10-9;;/h2-5H,9H2,1H3;1H;1H2/b10-8-
(5)Std. InChIKey: IYXXQOGEFHAQGU-GPWRMYTLSA-N