Basic information
- CAS
13636-88-9- Standard SMILES
CSC(=CC(=O)c1ccccc1)SC- InChIKey
BKRQPGGEQSTJFK-UHFFFAOYSA-N- Molecular formula
- C11H12OS2
- Average molar mass
- 224.3 g/mol
- Monoisotopic mass
- 224.032957
Names & identifiers
- Preferred name
- 3,3-Bis(methylsulfanyl)-1-phenylprop-2-en-1-one
- IUPAC
- 3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
- English name
- 3,3-Bis-methylsulfanyl-1-phenyl-propenone
- Molecular formula
- C11H12OS2
- Molecular weight
- 224.34
Names & synonyms
3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-oneRefChem:485212688-746-913636-88-93,3-Bis-methylsulfanyl-1-phenyl-propenone3,3-bis(methylthio)-1-phenylprop-2-en-1-one3,3-bis(methylsulfanyl)-1-phenyl-2-propen-1-one2-Propen-1-one, 3,3-bis(methylthio)-1-phenyl-MFCD00034120NSC1332703,3-bis-(methylthio)-1-phenyl-2-propen-1-one2-Propen-1-one,3,3-bis(methylthio)-1-phenyl-
Show more names
3,3-bis(methylsulfanyl)-1-phenyl-prop-2-en-1-one
MLS000327725SCHEMBL5931364CHEMBL1455618DTXSID60299852BKRQPGGEQSTJFK-UHFFFAOYSA-NHMS2432I23NAA63688AKOS005077895
Database identifiers
- CAS
13636-88-9- PubChem CID
- 280923
- DTXSID
DTXSID60299852- ChEMBL
CHEMBL1455618- EC Number
- 688-746-9
- Nikkaji
- J371.764J
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Melting point
- 95 °C · 95 °C(Solv: hexane (110-54-3))
- Boiling point
- 336.3 · 336.3±42.0 °C(Predicted)
- Density
- 1.169 · 1.169±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.5%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers11 total
Shanxi Tihondan Pharmaceutical Technology Co., Ltd+8618235132063 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
南京毕科生物科技有限公司025-58906079 15151970915 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
普森瑞特(天津)生物医药科技有限公司17777863707
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
上海晶石医药科技有限公司021-000000 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
河北药成医药科技有限责任公司19903117580 19903117510 · [email protected]
Related reactions
1 records
Compound notes
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