Basic information
- CAS
5219-65-8- Standard SMILES
O=C(O)CCSc1ccccc1- InChIKey
IGPROYLOGZTOAM-UHFFFAOYSA-N- Molecular formula
- C9H10O2S
- Average molar mass
- 182.24 g/mol
- Monoisotopic mass
- 182.04015056
Names & identifiers
- Preferred name
- 3-(Phenylthio)propanoic acid
- IUPAC
- 3-phenylsulfanylpropanoic acid
- English name
- 3-(Phenylsulfanyl)propanoic acid
- Molecular formula
- C9H10O2S
- Molecular weight
- 182.24
Names & synonyms
3-(phenylthio)propanoic acid5219-65-83-(Phenylsulfanyl)propanoic acidDTXSID80278629RefChem:495848DTXCID10229785831-711-13-phenylsulfanylpropanoic acidMFCD00215509Propanoic acid, 3-(phenylthio)-3-phenylsulfanyl-propionic acidbeta-(Phenyl-mercapto)propionic acid
Show more names
SALOR-INT L305855-1EA3-PHENYLTHIOPROPIONIC ACIDacide phenylthio-3 propanoique
3-(Phenylthio)propanoicacid3-(Phenylsulphanyl)propionic acidThiophenoxypropionic acid3-phenylthiopropanoic acidBionet2_0008373-phenylsulfanylpropionic acidSCHEMBL645557SCHEMBL1930794
Database identifiers
- CAS
5219-65-8- PubChem CID
- 222492
- DTXSID
DTXSID80278629- EC Number
- 831-711-1
- Nikkaji
- J730.252E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 53 · 53-55°C
- Boiling point
- 184 °C · 184 °C(Press: 10 Torr)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.27 · 4.27±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313
- HazardClass
- IRRITANT
- HS Code
- 2930909899 · 2930909899
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (93.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers36 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Related reactions
3 records
Compound notes
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