Acetic acid, (phenylthio)-, ethyl ester

HCID 97312

Notes Reactions

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Basic information

CAS: 7605-25-6
Standard SMILES: CCOC(=O)CSc1ccccc1
InChIKey: SEDRTXNDGKRHBL-UHFFFAOYSA-N
Molecular formula: C10H12O2S
Average molar mass: 196.27 g/mol
Monoisotopic mass: 196.05580062

Names & identifiers

Preferred name: Acetic acid, (phenylthio)-, ethyl ester
IUPAC: ethyl 2-phenylsulfanylacetate
English name: ETHYL (PHENYLTHIO)ACETATE
Molecular formula: C10H12O2S
Molecular weight: 196.27

Names & synonyms

7605-25-6Acetic acid, (phenylthio)-, ethyl esterDTXSID80226948RefChem:1075675DTXCID10149439Ethyl (phenylthio)acetateEthyl 2-(phenylthio)acetateethyl 2-phenylsulfanylacetateethyl 2-(phenylsulfanyl)acetate(Phenylthio)acetic Acid Ethyl EsterMFCD00145107Ethyl (phenylsulfanyl)acetate

Show more names

ETHYL (PHENYLTHIO)ACEthyl(phenythio)acetate2-(phenylthio)butanoic acidEthyl(Phenylthio)acetate>ethyl (phenylsulfanyl)acetatePhenylthioacetic acid O-ethyl ester

ethyl 2-phenylthioacetate(Phenylthio)acetic acid, ethyl esterEthyl(phenylthio)acetatephenylsulfanyl-acetic acid ethyl esterAI3-26888ethyl phenylsulfenylacetateorb3031143SCHEMBL2027600

Database identifiers

CAS: 7605-25-6
PubChem CID: 97312
DTXSID: DTXSID80226948
Nikkaji: J236.196E

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 51.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 153

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP2.12

Physicochemical properties

Melting point: 115 · 115-116 °C
Boiling point: 143 · 143-145°C 14mm
Density: 1.13 · 1.13
refractive index: 1.546 to · 1.5460 to 1.5480
Flash point: 143 · 143-145°C/14mm
storage temp.: 2 · 2-8°C, stored under nitrogen
form: clear liquid
color: Colorless to Yellow to Orange
CAS DataBase Reference: 7605 · 7605-25-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: C
Risk Statements: 20 · 20/21/22
Safety Statements: 23 · 23-36/37/39-24/25-22
HS Code: 2930909899 · 2930909899