2-[(2-Oxo-2-phenylethyl)sulfanyl]acetic acid
Basic information
- CAS
22536-46-5- Standard SMILES
O=C(O)CSCC(=O)c1ccccc1- InChIKey
NNNVHZPLMZHPBQ-UHFFFAOYSA-N- Molecular formula
- C10H10O3S
- Average molar mass
- 210.25 g/mol
- Monoisotopic mass
- 210.03506535
Names & identifiers
- Preferred name
- 2-[(2-Oxo-2-phenylethyl)sulfanyl]acetic acid
- IUPAC
- 2-phenacylsulfanylacetic acid
- English name
- 2-[(2-oxo-2-phenylethyl)thio]Acetic acid
- Molecular formula
- C10H10O3S
- Molecular weight
- 210.25
Names & synonyms
22536-46-52-[(2-oxo-2-phenylethyl)sulfanyl]acetic acid2-phenacylsulfanylacetic acidNSC153308[(2-oxo-2-phenylethyl)sulfanyl]acetic acid2-((2-oxo-2-phenylethyl)thio)acetic acid(2-Oxo-2-phenyl-ethylsulfanyl)-acetic acidMFCD00460379NSC-1533082-(2-oxo-2-phenylethylthio)acetic acidphenacylmercaptoacetic acidCBMicro_047409
Show more names
2-[(2-oxo-2-phenylethyl)thio]Acetic acidAcetic acid, 2-[(2-oxo-2-phenylethyl)thio]-
Cambridge id 5534853MixCom6_002353NCIStruc1_000698NCIStruc2_000854Oprea1_195694MLS000107186SCHEMBL2874180CHEMBL1609215
Database identifiers
- CAS
22536-46-5- PubChem CID
- 290218
- DTXSID
DTXSID90302742- ChEMBL
CHEMBL1609215- EC Number
- 154-255-9
- Nikkaji
- J2.452.903G
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 101 °C · 101 °C
- Boiling point
- 390.6 · 390.6±27.0 °C(Predicted)
- Density
- 1.293 · 1.293±0.06 g/cm3(Predicted)
- pka
- 3.63 · 3.63±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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