Product Name

  • Name

    4-BOC-9-CHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE

  • EINECS
  • CAS No. 886364-21-2
  • Density 1.177 g/cm3
  • Solubility
  • Melting Point
  • Formula C14H19ClN2O2
  • Boiling Point 404.2 °C at 760 mmHg
  • Molecular Weight 282.77
  • Flash Point 198.3 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 886364-21-2 (4-BOC-9-CHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE)
  • Hazard Symbols
  • Synonyms tert-butyl 9-chloranyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
  • PSA 41.57000
  • LogP 3.57850

4-Boc-9-chloro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine Specification

This chemical is called 4H-1,4-Benzodiazepine-4-carboxylic acid, 9-chloro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester, and its systematic name is tert-Butyl 9-chloro-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate. With the molecular formula of C14H19ClN2O2, its molecular weight is 282.77. The CAS registry number of this chemical is 886364-21-2.

Other characteristics of the 4H-1,4-Benzodiazepine-4-carboxylic acid, 9-chloro-1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 41.57 Å2; (9)Index of Refraction: 1.537; (10)Molar Refractivity: 75.05 cm3; (11)Molar Volume: 240.2 cm3; (12)Polarizability: 29.75×10-24cm3; (13)Surface Tension: 40.5 dyne/cm; (14)Density: 1.177 g/cm3; (15)Flash Point: 198.3 °C; (16)Enthalpy of Vaporization: 65.57 kJ/mol; (17)Boiling Point: 404.2 °C at 760 mmHg; (18)Vapour Pressure: 9.58E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: CC(C)(C)OC(=O)N1Cc2cccc(Cl)c2NCC1
2.InChI: InChI=1/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-7-16-12-10(9-17)5-4-6-11(12)15/h4-6,16H,7-9H2,1-3H3
3.InChIKey: XPGXXZIVCQFUTG-UHFFFAOYAX

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