4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acid

HCID 770980

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Basic information

CAS: 40133-06-0
Standard SMILES: O=C(O)c1cc2c(s1)CCC2
InChIKey: XSFUFVBXPLWNBK-UHFFFAOYSA-N
Molecular formula: C8H8O2S
Average molar mass: 168.21 g/mol
Monoisotopic mass: 168.0245005

Names & identifiers

Preferred name: 4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acid
IUPAC: 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid
English name: 5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid
Molecular formula: C8H8O2S
Molecular weight: 168.21

Names & synonyms

4H,5H,6H-cyclopenta[b]thiophene-2-carboxylic acid4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acidRefChem:527214818-920-35,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid40133-06-0MFCD01860021PRL3-CNNM4 interaction-IN-1Enamine_001870SCHEMBL2954334CHEMBL2324852DTXSID30354381

Show more names

AKOS B021710BUTTPARK 146\08-20ART-CHEM-BB B021710TIMTEC-BB SBB007124PRL3-CNNM4 PPI-IN-15,6-dihydro-4H-cyclopene-2-carboxylic acid2-Carboxy-5,6-dihydro-4H-cyclopenta[b]thiophene

HMS1399E22BDBM50427206AKOS000121739FA-0897Z568223804,5,6-trihydrocyclopenta[2,1-b]thiophene-2-carboxylic acidA8734495,6-Dihydrocyclopenta[b]thiophene-2-carboxylic acid

Database identifiers

CAS: 40133-06-0
PubChem CID: 770980
DTXSID: DTXSID30354381
ChEMBL: CHEMBL2324852
EC Number: 818-920-3

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 200 · 200-202
Boiling point: 347.7 · 347.7±42.0 °C(Predicted)
Density: 1.395 · 1.395±0.06 g/cm3(Predicted)
pka: 3.91 · 3.91±0.20(Predicted)
form: Solid
color: Off-white to yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5,6-Dihydro-4h-cyclopenta[b]thiophene-2-carboxylic Acid is used in the preparation of thiazolyl aminocarbamates for the treatment of BAF complex-related disorders.