3-Ethynyl-2,5-dimethylthiophene
Basic information
- CAS
127798-29-2- Standard SMILES
C#Cc1cc(C)sc1C- InChIKey
ZKVKXKISMSFNNO-UHFFFAOYSA-N- Molecular formula
- C8H8S
- Average molar mass
- 136.22 g/mol
- Monoisotopic mass
- 136.03467143
Names & identifiers
- Preferred name
- 3-Ethynyl-2,5-dimethylthiophene
- IUPAC
- 3-ethynyl-2,5-dimethylthiophene
- English name
- Thiophene, 3-ethynyl-2,5-dimethyl- (9CI)
- Molecular formula
- C8H8S
- Molecular weight
- 136.21412
Names & synonyms
3-Ethynyl-2,5-dimethylthiophene127798-29-2Thiophene, 3-ethynyl-2,5-dimethyl- (9CI)3-ethynyl-2,5-dimethyl-thiopheneMFCD26853885SCHEMBL17340884BS-45610E84571EN300-787594F828183A1-15183
Database identifiers
- CAS
127798-29-2- PubChem CID
- 45079255
- Nikkaji
- J2.440.678D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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