Product Name

  • Name

    4-BROMO-1-BUTANOL-1,1,2,2,3,3,4,4-D8

  • EINECS
  • CAS No. 136091-68-4
  • Article Data2
  • CAS DataBase
  • Density 1.53 g/cm3
  • Solubility
  • Melting Point
  • Formula C4HBrD8O
  • Boiling Point 190.932 °C at 760 mmHg
  • Molecular Weight 161.07
  • Flash Point 92.102 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 136091-68-4 (4-BROMO-1-BUTANOL-1,1,2,2,3,3,4,4-D8)
  • Hazard Symbols
  • Synonyms 4-Bromo-1-butanol-1,1,2,2,3,3,4,4-d8;
  • PSA 20.23000
  • LogP 1.15380

1-Butan-1,1,2,2,3,3,4,4-d8-ol,4-bromo- (9CI) Specification

The 1-Butan-1,1,2,2,3,3,4,4-d8-ol,4-bromo- (9CI), with the CAS registry number 136091-68-4, is also known as 4-Bromo-1-butanol-1,1,2,2,3,3,4,4-d8. This chemical's molecular formula is C4HBrD8O and molecular weight is 161.07. What's more, its systematic name is called 4-Bromo(2H8)butan-1-ol.

Physical properties about 1-Butan-1,1,2,2,3,3,4,4-d8-ol,4-bromo- (9CI) are: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.985; (4)ACD/LogD (pH 7.4): 0.985; (5)ACD/BCF (pH 5.5): 3.303; (6)ACD/BCF (pH 7.4): 3.303; (7)ACD/KOC (pH 5.5): 81.866; (8)ACD/KOC (pH 7.4): 81.866; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 29.847 cm3; (15)Molar Volume: 105.25 cm3; (16)Surface Tension: 37.332 dyne/cm; (17)Density: 1.53 g/cm3; (18)Flash Point: 92.102 °C; (19)Enthalpy of Vaporization: 49.708 kJ/mol; (20)Boiling Point: 190.932 °C at 760 mmHg; (21)Vapour Pressure: 0.142 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])(C([2H])([2H])C([2H])([2H])Br)C([2H])([2H])O
(2) InChI: InChI=1/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2/i1D2,2D2,3D2,4D2
(3) InChIKey: SIJLYRDVTMMSIP-SVYQBANQEB

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