Basic information
- CAS
74431-50-8- Standard SMILES
CC(CSC(=O)c1ccccc1)C(=O)O- InChIKey
BCAYPPFBOJCRPN-UHFFFAOYSA-N- Molecular formula
- C11H12O3S
- Average molar mass
- 224.28 g/mol
- Monoisotopic mass
- 224.05071524
Names & identifiers
- Preferred name
- 3-(Benzoylthio)-2-methylpropanoic acid
- IUPAC
- 3-benzoylsulfanyl-2-methylpropanoic acid
- English name
- 3-(Benzoylthio)-2-methylpropionic acid
- Molecular formula
- C11H12O3S
- Molecular weight
- 224.28
Names & synonyms
74431-50-83-(Benzoylthio)-2-methylpropanoic acidDTXSID701281676RefChem:1066995DTXCID7014660463-(Benzoylsulfanyl)-2-methylpropanoic acid3-(BENZOYLTHIO)-2-METHYLPROPIONIC ACID3-benzoylsulfanyl-2-methylpropanoic acidMFCD098648273-Benzoylthio-2-methylpropanoic acidEINECS 277-867-93-(Benzoylthio)-2-methylpropanoicacid
Show more names
3-(BENZOYLTHIO)-α-METHYLPROPIONIC ACIDPropanoic acid,3-(benzoylthio)-2-Methyl()-3-(benzoylthio)-2-methylpropionic acid(±)-3-(benzoylthio)-2-methylpropionic acid2-Methyl-3-[(phenylcarbonyl)sulphanyl]propanoic acid
(1)-3-(Benzoylthio)-2-methylpropionic acidSCHEMBL13562063-benzoylthio-2-methylpropionic acidSBB0640993-benzoylthio-2-methyl-propionic acidAKOS005073773SB47210SS-2940
Database identifiers
- CAS
74431-50-8- PubChem CID
- 569497
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Boiling point
- 367.5 · 367.5±34.0 °C(Predicted)
- Density
- 1.249 · 1.249±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.2 · 4.20±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HazardClass
- IRRITANT
- HS Code
- 2930909899 · 2930909899
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
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers38 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
南京瑞泰生化技术有限公司+86-(0)25-84931986,(0)18951962398
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
Related reactions
8 records
Compound notes
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