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CAS No.: | 211029-67-3 |
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Name: | (3-IODO-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER |
Molecular Structure: | |
Formula: | C10H13IN2O2 |
Molecular Weight: | 320.13 |
Synonyms: | (3-Iodopyridin-4-yl)carbamic acid 1,1-dimethylethyl ester;(3-Iodopyridin-4-yl)carbamic acid tert-butyl ester;tert-Butyl 3-iodo-4-pyridinylcarbamate;N-Boc-4-amino-3-iodopyridine; |
Density: | 1.652g/cm3 |
Melting Point: | 79-83°C |
Boiling Point: | 313.2 °C at 760 mmHg |
Flash Point: | 143.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | R36/37/38 |
PSA: | 51.22000 |
LogP: | 3.10620 |
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The Carbamic acid, (3-iodo-4-pyridinyl)-, 1,1-dimethylethylester (9CI), with CAS registry number 211029-67-3, has the systematic name of tert-butyl (3-iodopyridin-4-yl)carbamate. Besides this, it is also called (3-Iodo-pyridin-4-yl)-carbamic acid tert-butyl ester. And the chemical formula of this chemical is C10H13IN2O2.
Physical properties of Carbamic acid, (3-iodo-4-pyridinyl)-, 1,1-dimethylethylester (9CI): (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 27.07; (6)ACD/BCF (pH 7.4): 28.44; (7)ACD/KOC (pH 5.5): 363.74; (8)ACD/KOC (pH 7.4): 382.16; (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: 1.609; (14)Molar Refractivity: 67.13 cm3; (15)Molar Volume: 193.7 cm3; (16)Polarizability: 26.61×10-24cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.652 g/cm3; (19)Flash Point: 143.2 °C; (20)Enthalpy of Vaporization: 55.43 kJ/mol; (21)Boiling Point: 313.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000503 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1c(NC(=O)OC(C)(C)C)ccnc1
(2)InChI: InChI=1/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11/h4-6H,1-3H3,(H,12,13,14)
(3)InChIKey: FFJIDTLUJQCVAI-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11/h4-6H,1-3H3,(H,12,13,14)
(5)Std. InChIKey: FFJIDTLUJQCVAI-UHFFFAOYSA-N