6-Chloro-1-benzofuran-2-carboxylic Acid - CAS 442125-04-4
Catalog: |
BB070074 |
Product Name: |
6-Chloro-1-benzofuran-2-carboxylic Acid |
CAS: |
442125-04-4 |
Synonyms: |
6-Chloro-2-benzofurancarboxylic Acid |
IUPAC Name: | 6-chloro-1-benzofuran-2-carboxylic acid |
Description: | 6-Chloro-1-benzofuran-2-carboxylic Acid is used to prepare cis-diaminocyclohexane derivatives as factor Xa inhibitors. It is also used to synthesize tachykinin NK2 receptor antagonists. |
Molecular Weight: | 196.59 |
Molecular Formula: | C9H5ClO3 |
Canonical SMILES: | C1=CC2=C(C=C1Cl)OC(=C2)C(=O)O |
InChI: | InChI=1S/C9H5ClO3/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12) |
InChI Key: | PWSOSTMTCRJPDX-UHFFFAOYSA-N |
Melting Point: | >155°C (dec.) |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | Pale Brown to Brown Solid |
Storage: | Refrigerator |
References: | Bioorg. Med. Chem., 17, 8206 (2009); Gensini, M., et al. ChemMedChem, 5, 65 (2010). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 219 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.9927217 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.9927217 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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