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Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-

  • Name Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-
  • EINECS222-684-1
  • CAS No. 3572-43-8
  • Density1.57 g/cm3
  • PSA29.26000
  • LogP5.13950
  • SolubilityN/A
  • Melting Point238℃
  • FormulaC14H20Br2N2
  • Boiling Point413.8 °C at 760 mmHg
  • Molecular Weight376.134
  • Flash Point204.1 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 3572-43-8 (BROMOHEXINE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data19

Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl- Specification

The Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, with the CAS registry number 3572-43-8 and EINECS registry number 222-684-1, has the systematic name of 2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline. It is a kind of irritant chemical, and the molecular formula of the chemical is C14H20Br2N2.

The characteristics of Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl- are as followings: (1)ACD/LogP: 5.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 3.97; (5)ACD/BCF (pH 5.5): 7.9; (6)ACD/BCF (pH 7.4): 333.79; (7)ACD/KOC (pH 5.5): 25.55; (8)ACD/KOC (pH 7.4): 1078.72; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 84.67 cm3; (15)Molar Volume: 238.9 cm3; (16)Polarizability: 33.56×10-24cm3; (17)Surface Tension: 54.4 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 204.1 °C; (20)Enthalpy of Vaporization: 66.66 kJ/mol; (21)Boiling Point: 413.8 °C at 760 mmHg; (22)Vapour Pressure: 4.68E-07 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(c(N)c(Br)c1)CN(C)C2CCCCC2
(2)InChI: InChI=1/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
(3)InChIKey: OJGDCBLYJGHCIH-UHFFFAOYAY

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