Thiobenzoic acid - technical grade, ≥90% , CAS No.98-91-9

CAS: 98-91-9 Cat. No.: T477104 Molecular Weight: 138.18 Beilstein Registry Number: 2039640 EC Number: 202-712-9 PubChem CID: 7414

GRADE & PURITY Technical grade, ≥90%

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

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

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

technical grade, ≥90%

Storage

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.

Grade

Technical grade

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)S
• IUPAC Name: benzenecarbothioic S-acid
• InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N
• INCHI: 1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• 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

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

Data sources

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)

Discover Target: CA6

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA5B Tclin Carbonic anhydrase VB (957 Activities)

Discover Target: CA5B

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

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

Discover Target: CA5A

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

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

Discover Target: CA14

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

Ca13 Carbonic anhydrase XIII (322 Activities)

Discover Target: Ca13

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

Chemical and Physical Properties

• Sensitivity: Air sensitive；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 Ų
• 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

References

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,      [PMID:39649246] [10.1016/j.mtbio.2024.101338]

2. Liyang Gong, Le Chang, Siyu Chen, Xuan Wei, Huiping Du, Jiamin Cheng, Xiaoxuan Chen, Zhang Yuan, Pan Zhao, Meijuan Geng, Hui Yang, Kaiyong Cai, Liangliang Dai.  (2025)  Multifunctional injectable hydrogel with self-supplied H2S release and bacterial inhibition for the wound healing with enhanced macrophages polarization via interfering with PI3K/Akt pathway.  BIOMATERIALS,      [PMID:39892016] [10.1016/j.biomaterials.2025.123144]