2,6-Dichlorobenzoic acid - CAS 50-30-6
Catalog: |
BB026997 |
Product Name: |
2,6-Dichlorobenzoic acid |
CAS: |
50-30-6 |
Synonyms: |
2,6-dichlorobenzoic acid |
IUPAC Name: | 2,6-dichlorobenzoic acid |
Description: | 2,6-Dichlorobenzoic acid (CAS# 50-30-6) is an di-halogenated benzoic acid derivative and is used in the synthesis of Lux-S enzyme inhibitor. |
Molecular Weight: | 191.01 |
Molecular Formula: | C7H4Cl2O2 |
Canonical SMILES: | C1=CC(=C(C(=C1)Cl)C(=O)O)Cl |
InChI: | InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11) |
InChI Key: | MRUDNSFOFOQZDA-UHFFFAOYSA-N |
Boiling Point: | Sublimes |
Melting Point: | 291 °F |
Purity: | 98 % |
Density: | 1.517 g/cm3 |
Solubility: | 1 to 10 mg/mL at 66 °F |
Appearance: | Needles (from ethanol) or white solid. |
MDL: | MFCD00002418 |
LogP: | 2.69160 |
GHS Hazard Statement: | H315 (98.04%): 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 |
Publication Number | Title | Priority Date |
US-2020109141-A1 | Amino acid compounds and methods of use | 20181008 |
EP-3820864-A1 | Methods of treating liver fibrosis using calpain inhibitors | 20180628 |
WO-2019178248-A1 | Inhibitors of integrin alpha 2 beta 1 and methods of use | 20180313 |
EP-3765005-A1 | Inhibitors of integrin alpha 2 beta 1 and methods of use | 20180313 |
US-2019223481-A1 | Steviol glycoside solubility enhancers | 20171006 |
PMID | Publication Date | Title | Journal |
21983704 | 20120401 | Intermediate accumulation of metabolites results in a bottleneck for mineralisation of the herbicide metabolite 2,6-dichlorobenzamide (BAM) by Aminobacter spp | Applied microbiology and biotechnology |
20524703 | 20100706 | Determination of an ion exchange constant by the use of a kinetic probe: a new semiempirical kinetic approach involving the effects of 3-F- and 4-F-substituted benzoates on the rate of piperidinolysis of anionic phenyl salicylate in aqueous cationic micelles | Langmuir : the ACS journal of surfaces and colloids |
19596582 | 20090801 | Synthesis and evaluation of a novel series of quinoline derivatives with immunosuppressive activity | Bioorganic & medicinal chemistry |
19486988 | 20090703 | Determination of 2,6-dichlorobenzamide and its degradation products in water samples using solid-phase extraction followed by liquid chromatography-tandem mass spectrometry | Journal of chromatography. A |
19319522 | 20090701 | Mutational analysis of the inducer recognition sites of the LysR-type transcriptional regulator TfdT of Burkholderia sp. NK8 | Applied microbiology and biotechnology |
Complexity: | 151 |
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: | 2.2 |
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