3,5-Dichloro-4-(methoxycarbonyl)benzoic Acid - CAS 264272-64-2
Catalog: |
BB055755 |
Product Name: |
3,5-Dichloro-4-(methoxycarbonyl)benzoic Acid |
CAS: |
264272-64-2 |
Synonyms: |
2,6-Dichloro-1,4-benzenedicarboxylic Acid 1-Methyl Ester |
IUPAC Name: | 3,5-dichloro-4-methoxycarbonylbenzoic acid |
Description: | 3,5-Dichloro-4-(methoxycarbonyl)benzoic Acid is an intermediate in the synthesis of Zoxamide (Z700920), a fungacide for control of mildew and late bight. |
Molecular Weight: | 249.05 |
Molecular Formula: | C9H6Cl2O4 |
Canonical SMILES: | COC(=O)C1=C(C=C(C=C1Cl)C(=O)O)Cl |
InChI: | InChI=1S/C9H6Cl2O4/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H,12,13) |
InChI Key: | HEPDHTNDZDMUBB-UHFFFAOYSA-N |
Solubility: | DMF, DMSO, Methanol |
Appearance: | Off-White Solid |
References: | Liang, J., et al. J. Med. Chem., 56, 4521 (2013). |
Complexity: | 257 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 247.9643141 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 247.9643141 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 63.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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