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1H-Benzotriazole,6-methoxy-

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Name

1H-Benzotriazole,6-methoxy-

EINECS 248-663-7
CAS No. 27799-91-3 Density 1.327 g/cm3
PSA 50.80000 LogP 0.96650
Solubility N/A Melting Point 126.8-127.2℃ (water )
Formula C7H7N3O Boiling Point 317.2 °C at 760 mmHg
Molecular Weight 149.152 Flash Point 116.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 27799-91-3 (1H-BENZOTRIAZOLE, 5-METHOXY-) Hazard Symbols N/A
Synonyms

1H-Benzotriazole,5-methoxy- (9CI);Benzotriazole, 5-methoxy- (6CI,7CI);5-Methoxy-1H-benzotriazole;5-Methoxybenzotriazole;1H-1,2,3-benzotriazole, 5-methoxy-;

Article Data 7

1H-Benzotriazole,6-methoxy- Specification

The 1H-Benzotriazole,6-methoxy-, with the CAS registry number 27799-91-3, is also known as 5-Methoxybenzotriazole. Its EINECS number is 248-663-7. This chemical's molecular formula is C7H7N3O and formula weight is 149.15. What's more, its systematic name is 5-methoxy-1H-benzotriazole.

Physical properties of 1H-Benzotriazole,6-methoxy- are: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 3.74; (6)ACD/BCF (pH 7.4): 3.16; (7)ACD/KOC (pH 5.5): 89.48; (8)ACD/KOC (pH 7.4): 75.55; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.94 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 41.38 cm3; (15)Molar Volume: 112.3 cm3; (16)Surface Tension: 62.3 dyne/cm; (17)Density: 1.327 g/cm3; (18)Flash Point: 116.3 °C; (19)Enthalpy of Vaporization: 55.86 kJ/mol; (20)Boiling Point: 317.2 °C at 760 mmHg; (21)Vapour Pressure: 0.000391 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1nc2cc(OC)ccc2[nH]1
(2)InChI: InChI=1/C7H7N3O/c1-11-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
(3)InChIKey: SUPSFAUIWDRKKZ-UHFFFAOYSA-N

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