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(5-Bromopyridin-3-yl)carbamic acid tert-butyl ester

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Name

(5-Bromopyridin-3-yl)carbamic acid tert-butyl ester

EINECS
CAS No. 361550-43-8 Density 1.453 g/cm3
PSA 51.22000 LogP 3.26410
Solubility Melting Point 143-148°C
Formula C10H13BrN2O2 Boiling Point 286.5 °C at 760 mmHg
Molecular Weight 273.13 Flash Point 127.1 °C
Transport Information Appearance
Safety Risk Codes 22
Molecular Structure Molecular Structure of 361550-43-8 (Carbamicacid, N-(5-bromo-3-pyridinyl)-, 1,1-dimethylethyl ester) Hazard Symbols IrritantXi
Synonyms

Carbamicacid, (5-bromo-3-pyridinyl)-, 1,1-dimethylethyl ester (9CI);tert-Butyl(5-bromo-3-pyridyl)carbamate;tert-Butyl [5-bromopyridin-3-yl]carbamate;tert-butyl N-(5-bromopyridin-3-yl)carbamate;

 

(5-Bromopyridin-3-yl)carbamic acid tert-butyl ester Specification

The Carbamicacid, N-(5-bromo-3-pyridinyl)-, 1,1-dimethylethyl ester, with the CAS registry number 361550-43-8, has the systematic name of tert-butyl (5-bromopyridin-3-yl)carbamate. It is a kind of irritant chemical, and the molecular formula of the chemical is C10H13BrN2O2.

The characteristics of Carbamicacid, N-(5-bromo-3-pyridinyl)-, 1,1-dimethylethyl ester are as followings: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.27; (4)ACD/LogD (pH 7.4): 3.27; (5)ACD/BCF (pH 5.5): 179.19; (6)ACD/BCF (pH 7.4): 179.55; (7)ACD/KOC (pH 5.5): 1426.51; (8)ACD/KOC (pH 7.4): 1429.39; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.43 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 61.91 cm3; (15)Molar Volume: 187.8 cm3; (16)Polarizability: 24.54×10-24cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.453 g/cm3; (19)Flash Point: 127.1 °C; (20)Enthalpy of Vaporization: 52.56 kJ/mol; (21)Boiling Point: 286.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00262 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(NC(=O)OC(C)(C)C)cnc1
(2)InChI: InChI=1/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8/h4-6H,1-3H3,(H,13,14)
(3)InChIKey: MCNMZLIJAOGTJQ-UHFFFAOYAX

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