tert-Butyl 3-(bromomethyl)-1H-indazole-1-carboxylate supplier

Name
1H-Indazole-1-carboxylicacid,3-(broMoMethyl)-,1,1-diMethylethylester
EINECS
CAS No. 174180-42-8
Article Data1
CAS DataBase
Density 1.418 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₅BrN₂O₂
Boiling Point 400.326 °C at 760 mmHg
Molecular Weight 311.178
Flash Point 195.91 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(Bromomethyl)indazole-1-carboxylic acid tert-butyl ester;1H-Indazole-1-carboxylic acid, 3-(bromomethyl)-, 1,1-dimethylethyl ester;
PSA 44.12000
LogP 3.71440

tert-Butyl 3-(bromomethyl)-1H-indazole-1-carboxylate Specification

The tert-Butyl 3-(bromomethyl)-1H-indazole-1-carboxylate, with the CAS registry number 174180-42-8, is also known as 3-(Bromomethyl)indazole-1-carboxylic acid tert-butyl ester. This chemical's molecular formula is C₁₃H₁₅BrN₂O₂ and molecular weight is 311.17. What's more, its systematic name is 2-Methyl-2-propanyl 3-(bromomethyl)-1H-indazole-1-carboxylate.

Physical properties of tert-Butyl 3-(bromomethyl)-1H-indazole-1-carboxylate are: (1)ACD/LogP: 3.806; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.81; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 460.19; (6)ACD/BCF (pH 7.4): 460.19; (7)ACD/KOC (pH 5.5): 2803.71; (8)ACD/KOC (pH 7.4): 2803.71; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 74.143 cm³; (15)Molar Volume: 219.5 cm³; (16)Polarizability: 29.393×10^-24cm³; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.418 g/cm³; (19)Flash Point: 195.91 °C; (20)Enthalpy of Vaporization: 65.118 kJ/mol; (21)Boiling Point: 400.326 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n2nc(c1ccccc12)CBr
(2)Std. InChI: InChI=1S/C13H15BrN2O2/c1-13(2,3)18-12(17)16-11-7-5-4-6-9(11)10(8-14)15-16/h4-7H,8H2,1-3H3
(3)Std. InChIKey: UKADXNQNCAFGTF-UHFFFAOYSA-N

Product Name

1H-Indazole-1-carboxylicacid,3-(broMoMethyl)-,1,1-diMethylethylester

tert-Butyl 3-(bromomethyl)-1H-indazole-1-carboxylate Specification

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