3-Chloro-2-fluorobenzoic acid - CAS 161957-55-7
Catalog: |
BB011800 |
Product Name: |
3-Chloro-2-fluorobenzoic acid |
CAS: |
161957-55-7 |
Synonyms: |
Benzoic acid, 3-chloro-2-fluoro-; 2-Fluoro-3-chlorobenzoic acid; NSC 190683 |
IUPAC Name: | 3-chloro-2-fluorobenzoic acid |
Description: | 3-Chloro-2-fluorobenzoic acid, a vital compound employed in the intricate process of pharmaceutical synthesis, plays a pivotal role in the creation of cutting-edge drugs designed to combat a myriad of ailments such as cancer and cardiovascular disorders. |
Molecular Weight: | 174.56 |
Molecular Formula: | C7H4ClFO2 |
Canonical SMILES: | C1=CC(=C(C(=C1)Cl)F)C(=O)O |
InChI: | InChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11) |
InChI Key: | FCSSYEWURMTUSM-UHFFFAOYSA-N |
Boiling Point: | 278.9±20.0°C at 760 mmHg |
Melting Point: | 177-180°C |
Purity: | ≥95% |
Density: | 1.477±0.06 g/cm3 |
Solubility: | Soluble in Methanol |
Appearance: | White to light yellow crystal powder |
Storage: | Store at RT |
MDL: | MFCD00042506 |
LogP: | 2.17730 |
GHS Hazard Statement: | H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, 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 |
WO-2021178485-A1 | Pyrimidine compounds and their pharmaceutical uses | 20200306 |
CN-112898292-A | Novel aurora kinase inhibitor and use thereof | 20191203 |
WO-2021110009-A1 | Novel aurora kinase inhibitor and use thereof | 20191203 |
WO-2021032687-A1 | Antimalarial hexahydropyrimidine analogues | 20190819 |
CN-110317150-A | A method of preparing 3,4- dichlorobenzonitrile | 20190730 |
Complexity: | 163 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 173.9883852 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 173.9883852 |
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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