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

Technical Data

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:	63.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5