Basic information
- CAS
53207-58-2- Standard SMILES
CSc1ccc(C(=O)C(C)C)cc1- InChIKey
VYUGBDJOQZSDQV-UHFFFAOYSA-N- Molecular formula
- C11H14OS
- Average molar mass
- 194.3 g/mol
- Monoisotopic mass
- 194.07653607
Names & identifiers
- Preferred name
- 2-Methyl-1-[4-(methylthio)phenyl]-1-propanone
- IUPAC
- 2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
- English name
- P-(METHYLTHIO)ISOBUTYROPHENONE
- Molecular formula
- C11H14OS
- Molecular weight
- 194.29
Names & synonyms
2-methyl-1-[4-(methylthio)phenyl]-1-propanoneDTXSID8012507472-Methyl-1-(4-(methylthio)phenyl)-1-propanoneRefChem:474890DTXCID201681546610-979-153207-58-2P-(METHYLTHIO)ISOBUTYROPHENONE2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one63635-20-12-methyl-1-(4-methylsulfanylphenyl)propan-1-one2-methyl-1-(4-(methylthio)phenyl)propan-1-one
Show more names
Firocoxib Impurity 14-ISOBUTYRO THIOANISOLE4'METHYLTHIOISOBUTYROPHENONEp-Methylthiophenyl isopropyl ketone1-Propanone, 2-methyl-1-[4-(methylthio)phenyl]-2-Methyl-1-(4-methylsulfanyl-phenyl)-propan-1-one2-Methyl-1-[4-(methylsulfanyl)phenyl]-1-propanoneQ: What is 2-Methyl-1-[4-(methylsulfanyl)phenyl]-1-propanone Q: What is the CAS Number of 2-Methyl-1-[4-(methylsulfanyl)phenyl]-1-propanone
MFCD030946614'-(Methylthio)-2-methylpropiophenone2-methyl-1-[4-(methylsulfanyl)phenyl]-1-propanone2-Methyl-1-(4-(methylthio)phenyl)-propan-1-one2-methyl-1-[4-(methylthio)phenyl]-propan-1-one2-Methyl-1-[4-(methylsulphanyl)phenyl]propan-1-one2-Methyl-1-(4-methylsulfanylphenyl)propan-1-one, p-(Methylthio)isobutyrophenone;4-(Isobutyro)thioanisole
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 45 · 45-49 °C(lit.)
- Boiling point
- 120 · 120-121 °C(Press: 2 Torr)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- Flash point
- 210 °F · 210 °F
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Low-Melting Solid
- color
- Off-White to Pale Yellow
- Stability
- Air Sensitive
- LogP
- 3.18 · 3.18-3.389 at 25℃ and pH7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- WGK Germany
- 3 · 3
- HS Code
- 2930909899 · 2930909899
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
H412 (99%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 105 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 26-05-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1789
Hazard Classes and CategoriesAquatic Chronic 3 (99%)
Safety data
- wgk
- 3
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers37 total
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
Related reactions
21 records
Compound notes
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