2,3-Dichlorobenzoic acid - CAS 50-45-3
Catalog: |
BB027063 |
Product Name: |
2,3-Dichlorobenzoic acid |
CAS: |
50-45-3 |
Synonyms: |
2,3-dichlorobenzoic acid |
IUPAC Name: | 2,3-dichlorobenzoic acid |
Description: | The key intermediate for antiepileptic drug Lamotrigine. |
Molecular Weight: | 191.01 |
Molecular Formula: | C7H4Cl2O2 |
Canonical SMILES: | C1=CC(=C(C(=C1)Cl)Cl)C(=O)O |
InChI: | InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11) |
InChI Key: | QAOJBHRZQQDFHA-UHFFFAOYSA-N |
Boiling Point: | 306.9 °C at 760 mmHg |
Melting Point: | 164-166 °C |
Purity: | > 95 % |
Density: | 1.517 g/cm3 |
Appearance: | Off-white solid |
MDL: | MFCD00002413 |
LogP: | 2.69160 |
GHS Hazard Statement: | H302 (66.9%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113156009-A | Method for analyzing lamotrigine by high performance liquid chromatography | 20210420 |
CN-113004241-A | 11, 20-dicarbonyl economic oridonin 14-O-benzoic acid esterified derivative and preparation method and application thereof | 20210305 |
CN-112300094-A | Substituted benzoyl piperazine compounds and application thereof in preparation of anti-chikungunya virus medicines | 20201124 |
CN-112430223-A | Substituted benzoyl piperazine compounds and application thereof | 20201124 |
CN-112266326-A | Preparation method of dichlorotoluene nitride intermediate | 20201110 |
PMID | Publication Date | Title | Journal |
22454391 | 20120501 | A validated LC method for determination of 2,3-dichlorobenzoic acid and its associated regio isomers | Journal of chromatographic science |
22199519 | 20111201 | catena-Poly[[bis-(2,4-dichloro-benzoato)bis-(methanol-κO)cobalt(II)]-μ-4,4'-bipyridine-κN:N'] | Acta crystallographica. Section E, Structure reports online |
22065713 | 20111001 | {4-[(2,4-Dichloro-benzo-yloxy)meth-yl]-1-phenyl-1H-1,2,3-triazol-5-yl}methyl 2,4-dichloro-benzoate | Acta crystallographica. Section E, Structure reports online |
22205873 | 20100101 | Whole-cell fluorescent biosensors for bioavailability and biodegradation of polychlorinated biphenyls | Sensors (Basel, Switzerland) |
18821734 | 20081101 | First evidence for occurrence of hydroxylated human metabolites of diclofenac and aceclofenac in wastewater using QqLIT-MS and QqTOF-MS | Analytical chemistry |
Complexity: | 161 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 189.9588348 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 189.9588348 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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