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2-amino-4-bromo-3,6-difluoro-benzoic acid - 97%, high purity , CAS No.1698535-33-9

COA

Grade & Purity:

≥97%

Cas Number: 1698535-33-9
Molecular Weight: 252.01
PubChem CID: 107367736

In stock

Item Number

A630214

Grouped product items
SKU	Size	Availability	Price
A630214-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$313.90
A630214-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$784.90
A630214-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,184.90

Basic Description

Synonyms	2-amino-4-bromo-3,6-difluorobenzoic acid \| 1698535-33-9 \| SCHEMBL21550525 \| PB48609 \| 2-amino-4-bromo-3,6-difluoro-benzoic acid \| F88985 \| EN300-3014581
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
      - Level5 Aminobenzoic acids and derivatives
        Level6 Aminobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Aminobenzoic acids and derivatives
Direct Parent	Aminobenzoic acids
Alternative Parents	2-halobenzoic acids 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Fluorobenzenes Aryl fluorides Aryl bromides Vinylogous amides Vinylogous halides Amino acids Monocarboxylic acids and derivatives Organic oxides Organobromides Organofluorides Organooxygen compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminobenzoic acid - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Vinylogous amide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organobromide - Primary amine - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
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	2-amino-4-bromo-3,6-difluorobenzoic acid
INCHI	InChI=1S/C7H4BrF2NO2/c8-2-1-3(9)4(7(12)13)6(11)5(2)10/h1H,11H2,(H,12,13)
InChIKey	VMZKZXMOHWFESX-UHFFFAOYSA-N
Smiles	C1=C(C(=C(C(=C1Br)F)N)C(=O)O)F
Isomeric SMILES	C1=C(C(=C(C(=C1Br)F)N)C(=O)O)F
PubChem CID	107367736
Molecular Weight	252.01

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	252.010 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	250.939 Da
Monoisotopic Mass	250.939 Da
Topological Polar Surface Area	63.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	217.000
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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