5-Amino-2-chloro-4-fluorobenzoic Acid - CAS 172404-33-0
Catalog: |
BB075044 |
Product Name: |
5-Amino-2-chloro-4-fluorobenzoic Acid |
CAS: |
172404-33-0 |
Synonyms: |
5-Amino-2-chloro-4-fluorobenzoic acid; 5-Amino-2-chloro-4-fluoro-benzoic acid; 5-Amino-2-chloro-4-fluorobenzoicacid |
IUPAC Name: | 5-amino-2-chloro-4-fluorobenzoic acid |
Description: | 5-Amino-2-chloro-4-fluorobenzoic Acid is an intermediate in the synthesis of Saflufenacil-d7 (S081802). Saflufenacil-d7 is the labeled version of Saflufenacil (S081800), which is a herbicide of the pyrimidinedione chemical class used for the preplant burndown and selective preemergence dicot weed control in different field crops. It was found to inhibit protoporphyrinogen IX oxidase (PPO) enzyme. |
Molecular Weight: | 189.57 |
Molecular Formula: | C7H5ClFNO2 |
Canonical SMILES: | C1=C(C(=CC(=C1N)F)Cl)C(=O)O |
InChI: | InChI=1S/C7H5ClFNO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,10H2,(H,11,12) |
InChI Key: | GANBUJGJERTPPV-UHFFFAOYSA-N |
Solubility: | Methanol |
Appearance: | Grey Solid |
Storage: | -20°C, Inert atmosphere |
References: | Knezevic, S., et al. Crop Prot., 29, 148 (2010); Grossmann, K., et al. Weed Sci., 58, 1 (2010). |
Complexity: | 190 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 188.9992843 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 188.9992843 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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