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| CAS No.: | 78646-17-0 |
|---|---|
| Name: | 2-HYDROXYBENZOIC-3,4,5,6-D4 ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C7H2D4O3 |
| Molecular Weight: | 142.091 |
| 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 |
| EINECS: | 200-835-2 |
| Density: | 1.416 g/cm3 |
| Melting Point: | 155-158 °C |
| Boiling Point: | 336.28 °C at 760 mmHg |
| Flash Point: | 144.486 °C |
| Appearance: | White Solid |
| Hazard Symbols: | F,Xn |
| Risk Codes: | 11-20/21/22-36 |
| Safety: | 16-36/37 |
| PSA: | 57.53000 |
| LogP: | 1.09040 |
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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