Basic information
- CAS
6182-85-0- Standard SMILES
CC(SCc1ccccc1)C(=O)O- InChIKey
QKHQITUHYKZKJI-UHFFFAOYSA-N- Molecular formula
- C10H12O2S
- Average molar mass
- 196.27 g/mol
- Monoisotopic mass
- 196.05580079
Overview
2-(Benzylthio)propanoic acid is a member of benzenes.
Names & identifiers
- Preferred name
- 2-(Benzylsulfanyl)propanoic acid
- IUPAC
- 2-benzylsulfanylpropanoic acid
- English name
- Nsc114213
- Molecular formula
- C10H12O2S
- Molecular weight
- 196.27
Names & synonyms
2-(benzylsulfanyl)propanoic acidRefChem:459808891-290-52-(benzylthio)propanoic acid6182-85-02-benzylsulfanylpropanoic acid2899-64-1NSC114213MFCD00052369NSC-114213(2S)-2-(Benzylsulfanyl)Propanoic AcidMaybridge1_002352
Show more names
Propanoic acid, 2-[(phenylmethyl)thio]-
benzylsulfanylpropionic acid2-(benzylthio)propanoicacid2-benzylsulanylpropanoic acidSCHEMBL44800DivK1c_001104CHEMBL1964627SCHEMBL14855645HMS548C20
Database identifiers
- CAS
6182-85-0- PubChem CID
- 270959
- DTXSID
DTXSID70297122- ChEMBL
CHEMBL1964627- ChEBI
CHEBI:194616- EC Number
- 891-290-5
- Nikkaji
- J2.968.106F
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Melting point
- 78 · 78-79 °C
- Boiling point
- 193.5 °C · 193.5 °C(Press: 15 Torr)
- Density
- 1.195 · 1.195±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.78 · 3.78±0.10(Predicted)
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers4 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Additional notes
DefinitionChEBI: 2-(Benzylthio)propanoic acid is a member of benzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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