CAS No.116784-97-5,(6-BROMO-HEXYL)-CARBAMIC ACID BENZYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116784-97-5
Name:	(6-BROMO-HEXYL)-CARBAMIC ACID BENZYL ESTER
Article Data:	6

Formula:	C₁₄H₂₀BrNO₂
Molecular Weight:	314.222
Synonyms:	Carbamicacid, (6-bromohexyl)-, phenylmethyl ester (9CI);(6-Bromo-hexyl)-carbamic acid benzyl ester;N-Cbz-6-Bromo-hexylamine;
Density:	1.273 g/cm³
Melting Point:	43-45 °C
Boiling Point:	422.7 °C at 760 mmHg
Flash Point:	209.4 °C
PSA:	38.33000
LogP:	4.25900

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Specification

The Carbamic acid,N-(6-bromohexyl)-, phenylmethyl ester, with the CAS registry number 116784-97-5, is also known as (6-Bromo-hexyl)-carbamic acid benzyl ester. This chemical's molecular formula is C₁₄H₂₀BrNO₂ and molecular weight is 314.22. What's more, its systematic name is benzyl (6-bromohexyl)carbamate.

Physical properties of Carbamic acid,N-(6-bromohexyl)-, phenylmethyl ester are: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.25; (4)ACD/LogD (pH 7.4): 4.25; (5)ACD/BCF (pH 5.5): 994.47; (6)ACD/BCF (pH 7.4): 994.46; (7)ACD/KOC (pH 5.5): 4867.17; (8)ACD/KOC (pH 7.4): 4867.14; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 38.33 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 76.7 cm³; (15)Molar Volume: 246.7 cm³; (16)Polarizability: 30.4×10^-24 cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.273 g/cm³; (19)Flash Point: 209.4 °C; (20)Enthalpy of Vaporization: 67.69 kJ/mol; (21)Boiling Point: 422.7 °C at 760 mmHg; (22)Vapour Pressure: 2.37×10^-7 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCCCCNC(=O)OCc1ccccc1
(2)InChI: InChI=1/C14H20BrNO2/c15-10-6-1-2-7-11-16-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)
(3)InChIKey: RXHBKEAMZCXXSJ-UHFFFAOYAP