CAS Number1079-02-3
SynonymsBenzoic-d acid; pentadeuterated benzoic acid; (H)Benzoic acid; Benzoic-d5 acid; MFCD00002400; 1,2,3,4,5-pentadeuteriobenzoic acid; EINECS 214-089-0; 2,3,4,5,6-pentadeuteriobenzoic acid; ring deuterated benzoic acid; d5-benzoic acid
Molecular FormulaC6D5CO2H
Molecular Weight127.15
Density1.2±0.1 g/cm3
Boiling Point249.3±9.0 °C at 760 mmHg
Melting Point121-125ºC(lit.)
AppearanceWhite to light beige fine crystalline powder
EINECS214-089-0
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 1079-02-3 |
| Catalog No. | 2A-1190098 |
| Chinese Name | 苯甲酸-2,3,4,5,6-d5 |
| Synonyms | Benzoic-d acid; pentadeuterated benzoic acid; (H)Benzoic acid; Benzoic-d5 acid; MFCD00002400; 1,2,3,4,5-pentadeuteriobenzoic acid; EINECS 214-089-0; 2,3,4,5,6-pentadeuteriobenzoic acid; ring deuterated benzoic acid; d5-benzoic acid |
| Molecular Formula | C6D5CO2H |
| Molecular Weight | 127.15 |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 249.3±9.0 °C at 760 mmHg |
| Melting Point | 121-125ºC(lit.) |
| Appearance | White to light beige fine crystalline powder |
| Storage Condition | Store airtight in a cool, dry warehouse. Commonly |
| Application | Benzoic acid-d5 is a deuterium replacement for benzoic acid. Benzoic acid is an aromatic alcohol that occurs naturally in many plants and is a common additive in food, beverages, cosmetics and other p |
| EINECS | 214-089-0 |
| PubChem ID | 24852996 |
| MDL Number | MFCD00002400 |
| SMILES | O=C(O)c1ccccc1 |
| InChI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D,5D |
| InChI Key | WPYMKLBDIGXBTP-RALIUCGRSA-N |
| NACRES Code | NA.12 |
| UNSPSC | 12352106 |
| Hazard Symbols | transportation |
| Bioactivity | Benzoic acid-d5 is a deuterium substitute for Benzoic acid. Benzoic acid is an aromatic alcohol that occurs naturally in many plants and is a common additive in food, beverages, cosmetics and other products. Benzoic acid can act as a preservative by inhibiting bacteria and fungi[1][2]. Related Catalog Research Areas >> Infection Signaling Pathways >> Anti-infection >> Fungal Signaling Pathways >> Anti-infection >> Bacterial In Vitro Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs[1]. Benzoic acid-d5 can be used for labeling and quantifying the glycopeptides of human serum IgG (hIgG)[3]. References [1]. Edward M Russak, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53(2):211-216. doi: 10.1177/1060028018797110. Epub 2018 Aug 23. [2]. Nair B, et al. Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50. [3]. Masaki Kurogochi, et al. Relative quantitation of glycopeptides based on stable isotope labeling using MALDI-TOF MS. Molecules. 2014 Jul 9;19(7):9944-61. Chemical & Physical Properties Density 1.2±0.1 g/cm3 Boiling Point 249.3±9.0 °C at 760 mmHg Melting Point 121-125ºC(lit.) Molecular Formula C7HD5O2 Molecular Weight 127.152 Flash Point 121.1±0.0 °C Exact Mass 127.068161 PSA 37.30000 LogP 1.89 Vapour Pressure 0.0±0.5 mmHg at 25°C Index of Refraction 1.564 InChIKey WPYMKLBDIGXBTP-RALIUCGRSA-N SMILES O=C(O)c1ccccc1 Storage condition Refrigerator |
| Use of | Benzoic acid-d5 is a deuterium substitute for Benzoic acid. Benzoic acid is an aromatic alcohol that occurs naturally in many plants and is a common additive in food, beverages, cosmetics and other products. Benzoic acid can act as a preservative by inhibiting bacteria and fungi[1][2]. Properties Name benzoic acid-d5 Synonym More Synonyms (2H5)Benzoic acid Biological Activity Description Benzoic acid-d5 is a deuterium substitute for Benzoic acid. Benzoic acid is an aromatic alcohol that occurs naturally in many plants and is a common additive in food, beverages, cosmetics and other products. Benzoic acid can act as a preservative by inhibiting bacteria and fungi[1][2]. Related Catalog Research Areas >> Infection Signaling Pathways >> Anti-infection >> Fungal Signaling Pathways >> Anti-infection >> Bacterial References [2]. Nair B, et al. Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50. [3]. Masaki Kurogochi, et al. Relative quantitation of glycopeptides based on stable isotope labeling using MALDI-TOF MS. Molecules. 2014 Jul 9;19(7):9944-61. Chemical & Physical Properties Molecular Formula C7HD5O2 Exact Mass 127.068161 PSA 37.30000 Index of Refraction 1.564 InChIKey WPYMKLBDIGXBTP-RALIUCGRSA-N Storage condition Refrigerator |
| Transport Info | Shipping Name: UN |
| MSDS Transport Info | Module 14. Shipping information European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.2 United Nations shipping name European Land Transport Dangerous Regulations: Non-dangerous goods IMDG Code: Non-dangerous goods International air transport dangerous goods regulations: non-dangerous goods 14.3 Transport hazard categories European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.4 Package group European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available |
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