Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Laboratory Chemicals

THIOPHENE-3,4-DICARBOXYLIC ACID

CAS：6007-85-8
MW:154.139
MF：C6H2O3S

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Names and ldentifier
Properties
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: THIOPHENE-3,4-DICARBOXYLIC ACID

1.2 Synonyms: [6007-85-8]; 1H,3H-Thieno[3,4-c]furan-1,3-dione; 3,4-THIOPHENEDICARBOXYLIC ACID; 3,4-Thiophenedicarboxylic acid anhydride; 3,4-Thiophenedicarboxylic Anhydride; 3,4-ThiophenedicarboxylicAnhydride; MFCD27976700; NSC 241105; Thieno[3,4-c]furan-1,3-dione; Thiophen-3,4-dicarbonsaeure-anhydrid; Thiophene-3,4-dicarboxylic acid anhydride; thiophene-3,4-dicarboxylic acid-anhydride; thiophene-3,4-dicarboxylic anhydride;

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1.3 CAS No.: 6007-85-8

1.4 CID: 315608

1.5 EINECS: 214-027-2

1.6 Molecular Formula: C6H2O3S

1.7 Inchi: InChI=1S/C6H2O3S/c7-5-3-1-10-2-4(3)6(8)9-5/h1-2H

1.8 InChkey: XQTUSPVIMZCNPC-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C2C(=CS1)C(=O)OC2=O

1.10 Isomers Smiles: C1=C2C(=CS1)C(=O)OC2=O

2. Properties

2.1 Solubility: 微溶 (2 g/L) (25 oC),

2.2 Appearance: Light yellow to Yellow to Orange powder to crystal

2.3 StorageTemp: Inert atmosphere,Room Temperature

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

6007-85-8Total: 3 Synthesis Route

4282-29-5 61 Suppliers

6007-85-8 18 Suppliers

4506-94-9 1 Suppliers

6007-85-8 18 Suppliers

6. Precursor and Product

precursor:

4282-29-5

4506-94-9

18853-32-2

product:

773881-43-9

32281-36-0

566939-56-8

89479-34-5

566939-58-0

865888-12-6

1231160-82-9

33527-22-9

137040-88-1

7. Computed Properties

Molecular Weight：154.139g/mol
Molecular Formula：C₆H₂O₃S
Compound Is Canonicalized：True
Exact Mass：1
XLogP3-AA：153.97246510
Monoisotopic Mass：153.97246510
Complexity：181
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：71.6
Heavy Atom Count：：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcQBgMABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAABgAAAGgQAAAAADACE2ACgCYAABAiMAgDSCAADAIAkCBAAiBEACMgIJhAgJAgCEQAEQAEgIYADAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==