Name: (3-IODO-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER
SKU: 211029-67-3

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Basic Information

Molecular Structure:
CAS No.:	211029-67-3
Name:	(3-IODO-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER

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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Specification

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