CAS No.27799-91-3,1H-BENZOTRIAZOLE, 5-METHOXY- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	27799-91-3
Name:	1H-BENZOTRIAZOLE, 5-METHOXY-
Article Data:	7

Formula:	C₇H₇N₃O
Molecular Weight:	149.152
Synonyms:	1H-Benzotriazole,5-methoxy- (9CI);Benzotriazole, 5-methoxy- (6CI,7CI);5-Methoxy-1H-benzotriazole;5-Methoxybenzotriazole;1H-1,2,3-benzotriazole, 5-methoxy-;
EINECS:	248-663-7
Density:	1.327 g/cm³
Melting Point:	126.8-127.2℃ (water )
Boiling Point:	317.2 °C at 760 mmHg
Flash Point:	116.3 °C
PSA:	50.80000
LogP:	0.96650

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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