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845885-94-1

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Basic Information
CAS No.: 845885-94-1
Name: 1-(4-BROMOBENZYL)-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 845885-94-1 (1-(4-BROMOBENZYL)-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID)
Formula: C11H10BrN3O2
Molecular Weight: 296.123
Synonyms: 1-(4-Bromobenzyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylicacid;
Density: 1.65 g/cm3
Melting Point: 192 °C
Boiling Point: 507.7 °C at 760 mmHg
Flash Point: 260.9 °C
Hazard Symbols: IrritantXi； FlammableF
PSA: 68.01000
LogP: 2.09550
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Specification

The 1H-1,2,3-Triazole-4-carboxylicacid, 1-[(4-bromophenyl)methyl]-5-methyl-, with CAS registry number 845885-94-1, has the systematic name of 1-(4-bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid. And the chemical formula of this chemical is C11H10BrN3O2. This chemical is flammable. When use this chemical, please be caution about it. 

Physical properties of 1H-1,2,3-Triazole-4-carboxylicacid, 1-[(4-bromophenyl)methyl]-5-methyl-: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): -0.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.66; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.01 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 67.27 cm3; (15)Molar Volume: 179.1 cm3; (16)Polarizability: 26.67×10-24cm3; (17)Surface Tension: 56.1 dyne/cm; (18)Density: 1.65 g/cm3; (19)Flash Point: 260.9 °C; (20)Enthalpy of Vaporization: 81.91 kJ/mol; (21)Boiling Point: 507.7 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nnn(c1C)Cc2ccc(Br)cc2
(2)InChI: InChI=1/C11H10BrN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
(3)InChIKey: FJFFHBYCFJNIAV-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C11H10BrN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
(5)Std. InChIKey: FJFFHBYCFJNIAV-UHFFFAOYSA-N