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2-Hydroxybenzoic-3,4,5,6-d4 acid , CAS No.78646-17-0

COA

Cas Number: 78646-17-0
Molecular Weight: 142.15
EC Number: 200-835-2
PubChem CID: 46782907

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Item Number

H757610

Grouped product items
SKU	Size	Availability	Price	Qty
H757610-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$399.90
H757610-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$799.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Hydroxybenzoic acid derivatives
        Level6 Salicylic acid and derivatives
        Level7 Salicylic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
Direct Parent	Salicylic acids
Alternative Parents	Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Salicylic acid - Benzoic acid - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
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	2,3,4,5-tetradeuterio-6-hydroxybenzoic acid
INCHI	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/i1D,2D,3D,4D
InChIKey	YGSDEFSMJLZEOE-RHQRLBAQSA-N
Smiles	C1=CC=C(C(=C1)C(=O)O)O
Isomeric SMILES	[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)O)[2H])[2H]
WGK Germany	2
PubChem CID	46782907
Molecular Weight	142.15

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

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

Analytical Chart:

Chemical and Physical Properties

Flash Point(°F)	35.6 °F
Flash Point(°C)	2 °C
Molecular Weight	142.140 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	142.057 Da
Monoisotopic Mass	142.057 Da
Topological Polar Surface Area	57.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	133.000
Isotope Atom Count	4
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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