Basic Description

Synonyms	benzenecarbothioc acid \| EINECS 202-712-9 \| Benzenecarbothioic S-acid \| Benzoyl thiol \| Q27279013 \| D78412 \| Benzenecarbothioic acid \| monothiolbenzoic acid \| BDBM50366037 \| Thiobenzoicacid \| NSC66502 \| NSC-66502 \| SCHEMBL37017 \| Thiobenzoesaure \| CCRIS 8
Specifications & Purity	≥93%(T)
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Product Application: Thiobenzoic acid is an important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.

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 and derivatives
Alternative Parents	Thiobenzoic acids and derivatives Benzoyl derivatives Carbothioic S-acids Carbodithioic acids Thiocarboxylic acids and derivatives Carboxylic acids and derivatives Alkylthiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Thiobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Carbothioic s-acid - Carbodithioic acid - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA3 Tclin Carbonic anhydrase III (753 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA5B Tclin Carbonic anhydrase VB (957 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ca13 Carbonic anhydrase XIII (322 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488180416
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488180416
IUPAC Name	benzenecarbothioic S-acid
INCHI	InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey	UIJGNTRUPZPVNG-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(=O)S
Isomeric SMILES	C1=CC=C(C=C1)C(=O)S
WGK Germany	3
RTECS	DH6839000
PubChem CID	7414
Molecular Weight	138.18
Beilstein	2039640
Reaxy-Rn	1071790

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

18 results found

Lot Number	Certificate Type	Date	Item
K2418446	Certificate of Analysis	Nov 08, 2024	T161810
K2418447	Certificate of Analysis	Nov 08, 2024	T161810
K2418448	Certificate of Analysis	Nov 08, 2024	T161810
K2418445	Certificate of Analysis	Nov 08, 2024	T161810
I2306776	Certificate of Analysis	Aug 18, 2023	T161810
I2306777	Certificate of Analysis	Aug 18, 2023	T161810
B2419176	Certificate of Analysis	Aug 18, 2023	T161810
G2321310	Certificate of Analysis	May 24, 2023	T161810
G2321340	Certificate of Analysis	May 24, 2023	T161810
G2321320	Certificate of Analysis	May 24, 2023	T161810
G2321371	Certificate of Analysis	May 24, 2023	T161810
G2321325	Certificate of Analysis	May 24, 2023	T161810
E2305062	Certificate of Analysis	Jul 04, 2022	T161810
G2227214	Certificate of Analysis	Jul 04, 2022	T161810
G2227211	Certificate of Analysis	Jul 04, 2022	T161810
F2217237	Certificate of Analysis	Jun 21, 2022	T161810
E2231284	Certificate of Analysis	Mar 23, 2022	T161810
E2231306	Certificate of Analysis	Mar 23, 2022	T161810

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Chemical and Physical Properties

Solubility	Insoluble in water，soluble in ethanol and ether.
Sensitivity	Air & Heat Sensitive
Refractive Index	1.60
Flash Point(°C)	94 °C
Boil Point(°C)	87 °C/10 mmHg
Melt Point(°C)	20 °C
Molecular Weight	138.190 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	138.014 Da
Monoisotopic Mass	138.014 Da
Topological Polar Surface Area	18.100 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	105.000
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

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Lianghua Jiang, Yubin Wu, Zonghan Xu, Mingzhuang Hou, Shayang Chen, Chao Cheng, Dan Hu, Daming Lu, Xuesong Zhu, Chong Li. (2024) Harnessing hydrogen sulfide in injectable hydrogels that guide the immune response and osteoclastogenesis balance for osteoporosis treatment. Materials Today Bio, 29 (101338).

Solution Calculators

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Reconstitution Calculator

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SKU	Size	Availability	Price
T161810-5g	5g	5	$9.90
T161810-25g	25g	2	$18.90
T161810-100g	100g	1	$39.90

Thiobenzoic Acid - >93.0%(T), high purity , CAS No.98-91-9