Basic information
- CAS
784-62-3- Standard SMILES
O=c1cc(-c2ccccc2)sc2ccccc12- InChIKey
GIQPSSZMIZARDW-UHFFFAOYSA-N- Molecular formula
- C15H10OS
- Average molar mass
- 238.31 g/mol
- Monoisotopic mass
- 238.04523611
Overview
has antineoplastic activity; structure in first source
Names & identifiers
- Preferred name
- 2-Phenyl-4H-1-benzothiopyran-4-one
- IUPAC
- 2-phenylthiochromen-4-one
- English name
- 1-Thioflavone
- Molecular formula
- C15H10OS
- Molecular weight
- 238.3
Names & synonyms
Thioflavone784-62-34H-1-Benzothiopyran-4-one, 2-phenyl-2-Phenyl-4H-1-benzothiopyran-4-one5821R1QE5HDTXSID8061139RefChem:527347DTXCID6048123621-054-72-phenylthiochromen-4-one4H-1-Benzothiopyran-4-one,2-phenyl-2-Phenyl-thiochromen-4-one
Show more names
2-PHENYLTHIOCHROMEN-4-ONE 98%2-phenyl-4h-1-benzothiopyran-4-on
CHEMBL583111-Thioflavone2-Phenyl-4H-thiochromen-4-oneUNII-5821R1QE5HTHIOFLAVONE, 1-1-Thiachromone, 2-phenyl-2-phenylbenzo[b]thiin-4-oneSCHEMBL1374464
Database identifiers
- CAS
784-62-3- PubChem CID
- 69914
- DTXSID
DTXSID8061139- ChEMBL
CHEMBL58311- UNII
- 5821R1QE5H
- EC Number
- 621-054-7
- Nikkaji
- J79.952A
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 328
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 125 · 125-127 °C(lit.)
- Boiling point
- 389.4 · 389.4±42.0 °C(Predicted)
- Density
- 1.269 · 1.269±0.06 g/cm3(Predicted)
- FDA UNII
- 5821 R1QE5H · 5821R1QE5H
- EPA Substance Registry System
- 4 H-1-Benzothiopyran-4-one, · 4H-1-Benzothiopyran-4-one, 2-phenyl- (784-62-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4H-1-Benzothiopyran-4-one, 2-phenyl-: INACTIVE
Suppliers1 total
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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