Product Name

  • Name

    2-HYDROXYBENZOIC-3,4,5,6-D4 ACID

  • EINECS 200-835-2
  • CAS No. 78646-17-0
  • Article Data3
  • CAS DataBase
  • Density 1.416 g/cm3
  • Solubility
  • Melting Point 155-158 °C
  • Formula C7H2D4O3
  • Boiling Point 336.28 °C at 760 mmHg
  • Molecular Weight 142.091
  • Flash Point 144.486 °C
  • Transport Information
  • Appearance White Solid
  • Safety 16-36/37
  • Risk Codes 11-20/21/22-36
  • Molecular Structure Molecular Structure of 78646-17-0 (2-HYDROXYBENZOIC-3,4,5,6-D4 ACID)
  • Hazard Symbols F,Xn
  • Synonyms 2-HYDROXYBENZOIC-3,4,5,6-D4 ACID;SALICYLIC ACID-D4;2-Hydroxybenzoic Acid-d4;2-Carboxyphenol-d4;2-Hydroxybenzenecarboxylic Acid-d4;2-Hydroxybenzoic-d4 Acid
  • PSA 57.53000
  • LogP 1.09040

Benzoic-2,3,4,5-d4acid, 6-hydroxy- Specification

The Benzoic-2,3,4,5-d4acid, 6-hydroxy- is an organic compound with the formula C7H2D4O3. The systematic name of this chemical is 2,3,4,5-tetradeuterio-6-hydroxy-benzoic acid. With the CAS registry number 78646-17-0, it is also named as 2-Hydroxybenzoic-3,4,5,6-d4 Acid. The product's categories are Aromatics; Impurities; Isotope Labeled Compounds.

Physical properties about Benzoic-2,3,4,5-d4acid, 6-hydroxy- are: (1)ACD/LogP: 2.01; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 57.53 Å2; (10)Index of Refraction: 1.616; (11)Molar Refractivity: 35.064 cm3; (12)Molar Volume: 100.393 cm3; (13)Polarizability: 13.901×10-24cm3; (14)Surface Tension: 64.417 dyne/cm; (15)Density: 1.416 g/cm3; (16)Flash Point: 144.486 °C; (17)Enthalpy of Vaporization: 61.157 kJ/mol; (18)Boiling Point: 336.28 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c(c(c(c(c1[2H])C(=O)O)O)[2H])[2H]
(2)InChI: InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/i1D,2D,3D,4D
(3)InChIKey: YGSDEFSMJLZEOE-RHQRLBAQEX
(4)Std. InChI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/i1D,2D,3D,4D
(5)Std. InChIKey: YGSDEFSMJLZEOE-RHQRLBAQSA-N

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