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tert-Butyl 4-chlorobutylcarbamate

  • Name tert-Butyl 4-chlorobutylcarbamate
  • EINECSN/A
  • CAS No. 95388-79-7
  • Density1.034 g/cm3
  • PSA38.33000
  • LogP2.92100
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC9H18ClNO2
  • Boiling Point292.9 °C at 760 mmHg
  • Molecular Weight207.7
  • Flash Point130.9 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 95388-79-7 (tert-Butyl 4-chlorobutylcarbamate)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data5

tert-Butyl 4-chlorobutylcarbamate Specification

This chemical is called tert-Butyl 4-chlorobutylcarbamate, and it can also be named as Carbamic acid, N-(4-chlorobutyl)-, 1,1-dimethylethyl ester. With the CAS registry number of 95388-79-7, its molecular formula is C9H18ClNO2. In addition, the molecular weight of the tert-Butyl 4-chlorobutylcarbamate is 207.70. 

Other characteristics of the tert-Butyl 4-chlorobutylcarbamate can be summarised as followings: (1)(1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.25; (6)ACD/BCF (pH 7.4): 49.25; (7)ACD/KOC (pH 5.5): 566.27; (8)ACD/KOC (pH 7.4): 566.27; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.33 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 53.92 cm3; (15)Molar Volume: 200.8 cm3; (16)Polarizability: 21.37×10-24cm3; (17)Surface Tension: 31.6 dyne/cm; (18)Density: 1.034 g/cm3; (19)Flash Point: 130.9 °C; (20)Enthalpy of Vaporization: 53.24 kJ/mol; (21)Boiling Point: 292.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00178 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CC(C)(C)OC(=O)NCCCCCl
(2)InChI: InChI=1/C9H18ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
(3)InChIKey: BEKDZRXUWYOOPU-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H18ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
(5)Std. InChIKey: BEKDZRXUWYOOPU-UHFFFAOYSA-N

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