6-Bromo-4-indazolecarboxylic acid methyl ester supplier

Name
6-BROMO-4-INDAZOLECARBOXYLIC ACID METHYL ESTER
EINECS
CAS No. 885518-49-0
Article Data6
CAS DataBase
Density 1.71 g/cm³
Solubility
Melting Point
Formula C₉H₇BrN₂O₂
Boiling Point 395.877 °C at 760 mmHg
Molecular Weight 255.071
Flash Point 193.22 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 6-bromo-4-Indazolecarboxylic acid methyl ester; methyl 6-bromo-1H-indazole-4-carboxylate
PSA 54.98000
LogP 2.11200

6-Bromo-4-indazolecarboxylic acid methyl ester Specification

The 6-Bromo-4-indazolecarboxylic acid methyl ester, with the CAS registry number 885518-49-0, is also known as 1H-Indazole-4-carboxylic acid, 6-bromo-, methyl ester. This chemical's molecular formula is C₉H₇BrN₂O₂ and molecular weight is 255.07. What's more, its systematic name is Methyl 6-bromo-1H-indazole-4-carboxylate.

Physical properties of 6-Bromo-4-indazolecarboxylic acid methyl ester are: (1)ACD/LogP: 2.159; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.74; (6)ACD/BCF (pH 7.4): 25.73; (7)ACD/KOC (pH 5.5): 355.87; (8)ACD/KOC (pH 7.4): 355.82; (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: 1.675; (14)Molar Refractivity: 56.083 cm³; (15)Molar Volume: 149.173 cm³; (16)Polarizability: 22.233×10^-24cm³; (17)Surface Tension: 62.96 dyne/cm; (18)Density: 1.71 g/cm³; (19)Flash Point: 193.22 °C; (20)Enthalpy of Vaporization: 64.61 kJ/mol; (21)Boiling Point: 395.877 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc(Br)cc2nncc12
(2)Std. InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-2-5(10)3-8-7(6)4-11-12-8/h2-4H,1H3,(H,11,12)
(3)Std. InChIKey: FEPRHRPOKPTRQZ-UHFFFAOYSA-N

Product Name

6-BROMO-4-INDAZOLECARBOXYLIC ACID METHYL ESTER

6-Bromo-4-indazolecarboxylic acid methyl ester Specification

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