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3-Carboxyphenyl isothiocyanate - ≥95%, high purity , CAS No.2131-63-7

COA

Grade & Purity:

≥95%

Cas Number: 2131-63-7
Molecular Weight: 179.2
Beilstein Registry Number: 2209003
MDL number: MFCD00041367
PubChem CID: 75046
PubChem SID: 488185020

In stock

Item Number

B301176

Grouped product items
SKU	Size	Availability	Price
B301176-1g	1g	3	$44.90
B301176-5g	5g	2	$158.90
B301176-25g	25g	1	$556.90

Basic Description

Synonyms	3-Isothiocyanatobenzoic acid \| 2131-63-7 \| 3-Carboxyphenyl isothiocyanate \| Benzoic acid, 3-isothiocyanato- \| Benzoic acid,3-isothiocyanato- \| NSC53162 \| m-carboxyphenyl isothiocyanate \| 3-Isothiocyanato-benzoic acid \| SCHEMBL687302 \| 3-Isothiocyanatobenzoic acid # \| N-TRITY
Specifications & Purity	≥95%
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 Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Isothiocyanate - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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

Pubchem Sid	488185020
IUPAC Name	3-isothiocyanatobenzoic acid
INCHI	InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
InChIKey	PJRBPKOOGLKPFB-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)N=C=S)C(=O)O
Isomeric SMILES	C1=CC(=CC(=C1)N=C=S)C(=O)O
Molecular Weight	179.2
Beilstein	2209003
Reaxy-Rn	2209003
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209003&ln=

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

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

Analytical Chart:

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9 results found

Lot Number	Certificate Type	Date	Item
G2320249	Certificate of Analysis	Jun 15, 2023	B301176
G2320227	Certificate of Analysis	Jun 15, 2023	B301176
G2320239	Certificate of Analysis	Jun 15, 2023	B301176
G2320248	Certificate of Analysis	Jun 15, 2023	B301176
F2310071	Certificate of Analysis	May 22, 2023	B301176
F2310066	Certificate of Analysis	May 22, 2023	B301176
F2310065	Certificate of Analysis	May 22, 2023	B301176
F2310064	Certificate of Analysis	May 22, 2023	B301176
F2310068	Certificate of Analysis	May 22, 2023	B301176

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Melt Point(°C)	165℃（decomposition）
Molecular Weight	179.200 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	179.004 Da
Monoisotopic Mass	179.004 Da
Topological Polar Surface Area	81.800 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	223.000
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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