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2,1,3-Benzothiadiazole-5-methanol (89795-51-7)

Identification
Name:2,1,3-Benzothiadiazole-5-methanol
Synonyms:2,1,3-Benzothiadiazol-5-ylmethanol;
CAS:89795-51-7
Molecular Formula: C7H6N2OS
Molecular Weight: 166.2
InChI: InChI=1/C7H6N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
Molecular Structure: (C7H6N2OS) 2,1,3-Benzothiadiazol-5-ylmethanol;
Properties
Melting Point: 61-63
Density:1.466 g/cm3
Refractive index:1.727
Specification:

The 2,1,3-Benzothiadiazol-5-ylmethanol, with CAS registry number 89795-51-7, has the systematic name of 2,1,3-benzothiadiazol-5-ylmethanol. And the chemical formula of this chemical is C7H6N2OS. When use this chemical, please avoid contact with skin and eyes.

Physical properties of 2,1,3-Benzothiadiazol-5-ylmethanol: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.8; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 2.37; (6)ACD/BCF (pH 7.4): 2.37; (7)ACD/KOC (pH 5.5): 64.59; (8)ACD/KOC (pH 7.4): 64.59; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.25 Å2; (13)Index of Refraction: 1.727; (14)Molar Refractivity: 45.11 cm3; (15)Molar Volume: 113.2 cm3; (16)Polarizability: 17.88×10-24cm3; (17)Surface Tension: 77.4 dyne/cm; (18)Enthalpy of Vaporization: 58.55 kJ/mol; (19)Vapour Pressure: 0.000211 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1snc2cc(ccc12)CO
(2)InChI: InChI=1/C7H6N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
(3)InChIKey: XJUBKVSCNJIWMB-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H6N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
(5)Std. InChIKey: XJUBKVSCNJIWMB-UHFFFAOYSA-N

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