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1H-Indazole-3-carboxylicacid, 6-bromo-, methyl ester (885278-42-2)

Identification
Name:1H-Indazole-3-carboxylicacid, 6-bromo-, methyl ester
Synonyms:6-Bromo-1H-indazole-3-carboxylicacid methyl ester;methyl 6-bromo-1H-indazole-3-carboxylate;1H-indazole-3-carboxylic acid, 6-bromo-, methyl ester;
CAS:885278-42-2
Molecular Formula: C9H7BrN2O2
Molecular Weight: 255.07
InChI: InChI=1/C9H7BrN2O2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8/h2-4H,1H3,(H,11,12)
Molecular Structure: (C9H7BrN2O2) 6-Bromo-1H-indazole-3-carboxylicacid methyl ester;methyl 6-bromo-1H-indazole-3-carboxylate;1H-indazo...
Properties
Density:1.71 g/cm3
Refractive index:1.676
Specification:

The 6-Bromo-1H-indazole-3-carboxylic acid methyl ester, with the CAS registry number 885278-42-2, has the systematic name of methyl 6-bromo-1H-indazole-3-carboxylate. And the molecular formula of the chemical is C9H7BrN2O2.

The characteristics of 6-Bromo-1H-indazole-3-carboxylic acid methyl ester are as followings: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.187; (4)ACD/LogD (pH 7.4): 3.187; (5)ACD/BCF (pH 5.5): 155.728; (6)ACD/BCF (pH 7.4): 155.654; (7)ACD/KOC (pH 5.5): 1290.935; (8)ACD/KOC (pH 7.4): 1290.322; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.98 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 56.083 cm3; (15)Molar Volume: 149.173 cm3; (16)Polarizability: 22.233×10-24cm3; (17)Surface Tension: 62.962 dyne/cm; (18)Density: 1.71 g/cm3; (19)Flash Point: 195.516 °C; (20)Enthalpy of Vaporization: 65.043 kJ/mol; (21)Boiling Point: 399.674 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COC(=O)c1c2ccc(cc2[nH]n1)Br
(2)InChI: InChI=1/C9H7BrN2O2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8/h2-4H,1H3,(H,11,12)
(3)InChIKey: FIPMZRPZSZXFGK-UHFFFAOYAO

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