(1,3-Benzothiazol-2-ylsulfanyl)acetic acid

Basic Information

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CAS Number

6295-57-4

Molecular Formula

C9H7NO2S2

Molecular Weight

225.29 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Physical State

Powder

Melting Point

156.0 to 160.0 deg-C

Density

1.4374 (rough estimate)

Refractive Index

1.5364 (estimate)

SMILES

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C1=CC=C2C(=C1)N=C(S2)SCC(=O)O

InChI

InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)

InChIKey

ZZUQWNYNSKJLPI-UHFFFAOYSA-N

LogP

2.4730000000000008

Topological Polar Surface Area

50.19 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

225

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

TS-00561
9H400WTE52
STR04969
CHEMBL1373993
NSC11891
AKOS000121545
S-2-Benzothiazolylthioglycolic acid
2-(2-Benzothiazolylthio)acetic acid
HMS2764F09
SANBIT ABT
ChemDiv1_000008
NS00022583
SR-01000400075
NCGC00245515-01
MFCD00227391
UNII-9H400WTE52
A8691
2-Carboxymethylthiobenzothiazole
EU-0033675
HMS587A08
2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
MLS000714418
J-500641
(2-BENZOTHIAZOLYTHIO)acetic acid
BB 0219213
F0176-0073
(Benzothiazol-2-ylthio)acetic acid
(Benzothiazol-2-ylsulfanyl)-acetic acid
NSC-4443
EN300-16451
WLN: T56 BN DSJ CS1VQ

MDL Number

MFCD00227391

Customs Code

2934999090

FAQ

What are the physical and chemical properties of (1,3-Benzothiazol-2-ylsulfanyl)acetic acid (CAS: 6295-57-4)?

(1,3-Benzothiazol-2-ylsulfanyl)acetic acid is a white crystalline solid. Its molecular weight is approximately 210.23 g/mol. The compound is slightly soluble in water and has good solubility in common organic solvents. It exhibits good reactivity towards nucleophiles, making it useful in various chemical reactions. It is stable under normal storage conditions but may degrade under acidic or basic conditions.

How is (1,3-Benzothiazol-2-ylsulfanyl)acetic acid (CAS: 6295-57-4) typically synthesized?

(1,3-Benzothiazol-2-ylsulfanyl)acetic acid can be synthesized via a multi-step process involving the reaction of 2-mercapto-1,3-benzothiazole with acetic anhydride. The reaction is catalyzed by a suitable acid or base, and the yield can be up to 85%. The method is reproducible and scalable for industrial applications.

What industries use (1,3-Benzothiazol-2-ylsulfanyl)acetic acid (CAS: 6295-57-4)?

(1,3-Benzothiazol-2-ylsulfanyl)acetic acid finds applications in pharmaceuticals for its potential as an intermediate in drug synthesis. It is also used in the polymer industry for certain functional polymers and in sensors for its unique chemical reactivity. Additionally, it may have applications in the semiconductor industry due to its electronic properties.

What precautions should be taken when handling (1,3-Benzothiazol-2-ylsulfanyl)acetic acid (CAS: 6295-57-4)?

When handling (1,3-Benzothiazol-2-ylsulfanyl)acetic acid, it is important to use appropriate personal protective equipment (PPE) such as gloves and safety goggles. The compound should be stored in a cool, dry place, away from direct sunlight and sources of heat. In case of spill, use a fume hood for safety and follow proper waste disposal protocols. Always refer to the Safety Data Sheet (SDS) for detailed information and emergency procedures.