3,4-Dichlorobenzoic acid - CAS 51-44-5
Catalog: |
BB027441 |
Product Name: |
3,4-Dichlorobenzoic acid |
CAS: |
51-44-5 |
Synonyms: |
3,4-dichlorobenzoic acid |
IUPAC Name: | 3,4-dichlorobenzoic acid |
Description: | 3,4-Dichlorobenzoic acid (CAS# 51-44-5) is a useful research chemical. |
Molecular Weight: | 191.01 |
Molecular Formula: | C7H4Cl2O2 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)Cl)Cl |
InChI: | InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) |
InChI Key: | VPHHJAOJUJHJKD-UHFFFAOYSA-N |
Boiling Point: | 317.8 °C at 760 mmHg |
Melting Point: | 205-209 °C |
Purity: | 95 % |
Density: | 1.517 g/cm3 |
Appearance: | White to light yellow crystal powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00002492 |
LogP: | 2.69160 |
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 |
23050089 | 20120101 | ImprimatinC1, a novel plant immune-priming compound, functions as a partial agonist of salicylic acid | Scientific reports |
19774653 | 20100301 | Prediction of solubility of drugs and other compounds in organic solvents | Journal of pharmaceutical sciences |
18027984 | 20071218 | Rational redesign of the 4-chlorobenzoate binding site of 4-chlorobenzoate: coenzyme a ligase for expanded substrate range | Biochemistry |
15987194 | 20050707 | Salvinicins A and B, new neoclerodane diterpenes from Salvia divinorum | Organic letters |
9322760 | 19970901 | The cis-diol dehydrogenase cbaC gene of Tn5271 is required for growth on 3-chlorobenzoate but not 3,4-dichlorobenzoate | Gene |
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: | 3.5 |
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