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161607-20-1

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Basic Information
CAS No.: 161607-20-1
Name: (1-ETHOXY-2-PROPENYL)BENZOTRIAZOLE, MIXTURE OF BT1 AND BT2 ISOMERS
Molecular Structure:
Molecular Structure of 161607-20-1 ((1-ETHOXY-2-PROPENYL)BENZOTRIAZOLE, MIXTURE OF BT1 AND BT2 ISOMERS)
Formula: C11H13N3O
Molecular Weight: 203.24
Synonyms: 1H-Benzotriazole,1-(1-ethoxy-2-propenyl)- (9CI);N-(a-Ethoxyallyl)benzotriazole;1-(1-Ethoxyprop-2-en-1-yl)-1H-benzotriazole;1-(1-Ethoxyprop-2-enyl)benzotriazole;
Density: 1.14 g/cm3
Boiling Point: 327.3 °C at 760 mmHg
Flash Point: 151.7 °C
PSA: 39.94000
LogP: 2.15240
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Specification

The 1H-Benzotriazole,1-(1-ethoxy-2-propen-1-yl)-, with the CAS registry number 161607-20-1, is also known as 1-(1-Ethoxyprop-2-en-1-yl)-1H-benzotriazole. This chemical's molecular formula is C11H13N3O and molecular weight is 203.24. What's more, its IUPAC name is 1-(1-ethoxyprop-2-enyl)benzotriazole.

Physical properties of 1H-Benzotriazole,1-(1-ethoxy-2-propen-1-yl)- are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 64.8; (6)ACD/BCF (pH 7.4): 64.8; (7)ACD/KOC (pH 5.5): 689.16; (8)ACD/KOC (pH 7.4): 689.18; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 39.94 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 59.22 cm3; (15)Molar Volume: 177.6 cm3; (16)Polarizability: 23.47×10-24cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 151.7 °C; (20)Enthalpy of Vaporization: 54.7 kJ/mol; (21)Boiling Point: 327.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000389 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(C=C)N1C2=CC=CC=C2N=N1
(2)InChI: InChI=1S/C11H13N3O/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14/h3,5-8,11H,1,4H2,2H3
(3)InChIKey: TYCUMVDXXCVZCS-UHFFFAOYSA-N