5-(4-fluorophenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
Basic information
- CAS
35978-37-1- Standard SMILES
O=c1[nH]cnc2scc(-c3ccc(F)cc3)c12- InChIKey
DARIIFLATJJEOB-UHFFFAOYSA-N- Molecular formula
- C12H7FN2OS
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.02631219
Names & identifiers
- Preferred name
- 5-(4-fluorophenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
- IUPAC
- 5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
- English name
- 5-(4-Fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C12H7FN2OS
- Molecular weight
- 246.26
Names & synonyms
5-(4-fluorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one5-(4-fluorophenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-oneRefChem:530354674-822-935978-37-15-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-olMFCD002978125-(4-fluorophenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-oneThieno[2,3-d]pyrimidin-4(1H)-one, 5-(4-fluorophenyl)-MLS000099304
Show more names
AURORA 20795AKOS MSC-0520AKOS BBS-00008592OTAVA-BB BB0129720166
IFLab1_003186SCHEMBL2368426SCHEMBL6663303CHEMBL1532322DTXSID50352480HMS1421A18HMS2376J14SBB015179
Database identifiers
- CAS
35978-37-1- PubChem CID
- 727600
- DTXSID
DTXSID50352480- ChEMBL
CHEMBL1532322- EC Number
- 674-822-9
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Melting point
- 222 °C · 222°C
- Boiling point
- 455.9 · 455.9±35.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 8.34 · 8.34±0.20(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36/37
- HS Code
- 29335990 · 29335990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 29335990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 36/37
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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