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3-Fluoro-5-(methoxycarbonyl)benzoic Acid - ≥95%, high purity , CAS No.660416-36-4

COA

Grade & Purity:

≥95%

Cas Number: 660416-36-4
Molecular Weight: 198.15
EC Number: 852-735-9
PubChem CID: 24728920

In stock

Item Number

F731329

Grouped product items
SKU	Size	Availability	Price	Qty
F731329-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$126.90
F731329-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$456.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Phthalic acid and derivatives
        Level6 Phthalate esters
        Level7 m-Phthalate esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	m-Phthalate esters
Alternative Parents	M-phthalic acid and derivatives Halobenzoic acids Benzoic acid esters 3-halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Methyl esters Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-fluoro-5-methoxycarbonylbenzoic acid
INCHI	InChI=1S/C9H7FO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
InChIKey	SFUQWJIUIYAPDJ-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=CC(=C1)C(=O)O)F
Isomeric SMILES	COC(=O)C1=CC(=CC(=C1)C(=O)O)F
Alternate CAS	660416-36-4
PubChem CID	24728920
Molecular Weight	198.15

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	198.150 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	198.033 Da
Monoisotopic Mass	198.033 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	241.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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