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3-(difluoromethyl)benzoic acid - 97%, high purity , CAS No.55805-20-4

COA

Grade & Purity:

≥97%

Cas Number: 55805-20-4
Molecular Weight: 172.13
EC Number: 826-513-7
PubChem CID: 14461296

In stock

Item Number

B634109

Grouped product items
SKU	Size	Availability	Price	Qty
B634109-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$210.90
B634109-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$959.90

Basic Description

Synonyms	Z1117882789 \| 3-(difluoromethyl)benzoic acid \| AT10610 \| 3-(Difluoromethyl)benzoicacid \| SY185719 \| SCHEMBL315064 \| EN300-69660 \| 3-Carboxy-alpha,alpha-difluorotoluene, 3-Carboxybenzal fluoride \| PS-8664 \| LIACRDFNWIGRCX-UHFFFAOYSA-N \| TQU0107 \| AKOS01735
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Benzoyl derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
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-(difluoromethyl)benzoic acid
INCHI	InChI=1S/C8H6F2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7H,(H,11,12)
InChIKey	LIACRDFNWIGRCX-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)C(=O)O)C(F)F
Isomeric SMILES	C1=CC(=CC(=C1)C(=O)O)C(F)F
Alternate CAS	55805-20-4
PubChem CID	14461296
Molecular Weight	172.13

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	127-129
Molecular Weight	172.130 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	172.034 Da
Monoisotopic Mass	172.034 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170.000
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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