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| CAS No.: | 1079-02-3 |
|---|---|
| Name: | BENZOIC ACID-D5 |
| Molecular Structure: | |
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|
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| Formula: | C7HD5O2 |
| Molecular Weight: | 127.084 |
| Synonyms: | Benzoic-d5 acid;Pentadeuteriobenzoic acid; |
| EINECS: | 214-089-0 |
| Density: | 1.247 g/cm3 |
| Melting Point: | 121-125 °C (lit.) |
| Boiling Point: | 249.3 °C at 760 mmHg |
| Flash Point: | 111.4 °C |
| Appearance: | white to light beige fine crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-37/38-41-42/43 |
| Safety: | 22-26-36 |
| PSA: | 37.30000 |
| LogP: | 1.38480 |
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Specification
The Benzoic-2, 3, 4, 5, 6-d5 acid, with the CAS registry number 1079-02-3, is also known as Benzoic-d5 acid. Its EINECS registry number is 214-089-0. This chemical's molecular formula is C7HD5O2 and molecular weight is 127.15. What's more, its IUPAC name is 2, 3, 4, 5, 6-Pentadeuteriobenzoic acid. In addition, it must be stored in airtight containers under the inert gas protection and placed in a dry, cool place. Meanwhile, it should avoid contact with strong oxidant, moisture, air, incompatible material.
Physical properties about Benzoic-2, 3, 4, 5, 6-d5 acid are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 33.18 cm3; (15)Molar Volume: 101.9 cm3; (16)Polarizability: 13.15×10-24 cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.247 g/cm3; (19)Flash Point: 111.4 °C; (20)Enthalpy of Vaporization: 51.4 kJ/mol; (21)Boiling Point: 249.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0122 mmHg at 25 °C.
Uses of Benzoic-2, 3, 4, 5, 6-d5 acid: it is used to produce other chemicals. For example, it is used to produce Pentadeuteriophenyl-methanol by heating. The reaction needs reagent LiAlH4 and solvent Tetrahydrofuran. The reaction time is 1 day. The yield is about 96 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to respiratory system and skin. And it has risk of serious damage to eyes. In addition, this chemical is harmful if swallowed. Besides, the dust of this chemical can not be breathed. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c([2H])c([2H])c([2H])c1[2H])C(=O)O
(2) InChI: InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D,5D
(3) InChIKey: WPYMKLBDIGXBTP-RALIUCGREA