2,3-Dimethylbenzoic acid - CAS 603-79-2
Catalog: |
BB030672 |
Product Name: |
2,3-Dimethylbenzoic acid |
CAS: |
603-79-2 |
Synonyms: |
Hemellitic Acid; NSC 407533; Benzoic Acid, 2,3-Dimethyl- |
IUPAC Name: | 2,3-dimethylbenzoic acid |
Description: | 2,3-Dimethylbenzoic Acid is used as a reagent in the synthesis of pyridyl benzamides as inhibitors for the kinetoplastid Trypanosoma brucei. 2,3-Dimethylbenzoic Acid is also used as a reagent in the synthesis of 2,3-Dihydro-1H-isoindole-4-carboxylic Acid. |
Molecular Weight: | 150.17 |
Molecular Formula: | C9H10O2 |
Canonical SMILES: | CC1=CC=CC(=C1C)C(=O)O |
InChI: | InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11) |
InChI Key: | RIZUCYSQUWMQLX-UHFFFAOYSA-N |
Boiling Point: | 281.5±9.0°C at 760 mmHg |
Melting Point: | 144-146°C |
Purity: | >95% |
Density: | 1.116 g/cm3 |
Appearance: | White to light yellow crystal powder |
MDL: | MFCD00002479 |
LogP: | 2.00160 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
20178328 | 20100318 | Structural relaxation dynamics in binary glass-forming molecular liquids with ideal and complex mixing behavior | The journal of physical chemistry. B |
16194365 | 20050801 | [The effect of selective cyclooxygenase-2 inhibitor nimesulide on breast cancer induced by dimethylbenzoic acid in rats] | Zhonghua wai ke za zhi [Chinese journal of surgery] |
11828851 | 20010101 | [Specific nature of the software used to construct simulations: physiologically-based toxicokinetic models] | Medycyna pracy |
Complexity: | 154 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 150.068079557 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 150.068079557 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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