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| CAS No.: | 89795-51-7 |
|---|---|
| Name: | 2,1,3-Benzothiadiazol-5-ylmethanol |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C7H6N2OS |
| Molecular Weight: | 166.2 |
| Synonyms: | 2,1,3-Benzothiadiazol-5-ylmethanol; |
| Density: | 1.466 g/cm3 |
| Melting Point: | 61-63°C |
| Boiling Point: | 313.5 °C at 760 mmHg |
| Flash Point: | 143.4 °C |
| Safety: | 24/25 |
| PSA: | 74.25000 |
| LogP: | 1.18360 |
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- Total:24 Page 1 of 1 1
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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