CAS 76932-17-7 (S)-2-acetylthio-3-phenylpropanoic acid (HCID 10176891)

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Basic information

CAS: 76932-17-7
Standard SMILES: CC(=O)S[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UOVSNFYJYANSNI-JTQLQIEISA-N
Molecular formula: C11H12O3S
Average molar mass: 224.28 g/mol
Monoisotopic mass: 224.05071541

Names & identifiers

Preferred name: (S)-2-acetylthio-3-phenylpropanoic acid
IUPAC: (2S)-2-acetylsulfanyl-3-phenylpropanoic acid
English name: (S)-Acetylthio-3-phenylpropionic acid
Molecular formula: C11H12O3S
Molecular weight: 224.28

Names & synonyms

(S)-2-ACETYLTHIO-3-PHENYLPROPANOIC ACIDRefChem:40808876932-17-7(S)-2-(Acetylthio)-3-phenylpropanoic acid(S)-2-Acetylthio-3-phenylpropionic Acid(2S)-2-(Acetylsulfanyl)-3-phenylpropanoic acid(2S)-2-acetylsulfanyl-3-phenylpropanoic acid(?S)-?-(Acetylthio)benzenepropanoic Acid; (S)-2-Acetylsulfanyl-3-phenylpropionic Acid; (2S)-2-Acetylthio-3-phenylpropionic Acid;(2S)-2-Acetylthio-3-phenylpropionic Acid(S)-alpha-(acetylthio)benzenepropanoic acidEC 430-300-0SCHEMBL839467

Show more names

(2S)-Acetylthio-3-phenylpropionsureS-2-Acetylthio-3-phenylpropionicAcid2(S)-ACETYLTHIO-BENZENEPROPANOIC ACID(S)-Acetylthio-3-phenylpropionic acid(S)-α-(acetylthio)benzenepropanoic acid(aS)-a-(Acetylthio)benzenepropanoic Acid(aS)-α-(Acetylthio)benzenepropanoic Acid(S)-2-Acetylsulfanyl-3-phenylpropionic Acid

CHEMBL313568DTXSID50436471MFCD06659767(S)-2-(Acetylthio)-3-phenylpropanoicacid(S)-2-acetylthio-3-phenyl-propionic acidNS00022772D78596

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 79.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 234

Physicochemical properties

Melting point: 41 · 41-43°C
Boiling point: 358.9 · 358.9±35.0 °C(Predicted)
Density: 1.26 · 1.260±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
pka: 3.13 · 3.13±0.10(Predicted)
form: Solid
color: White
CAS DataBase Reference: 76932 · 76932-17-7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xn
Risk Statements: 22 · 22-41-43
Safety Statements: 22 · 22-26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

Hazard information

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/13978

Hazard Classes and Categories · 2 items

Acute toxicity - category 4；Eye damage - category 1；Skin sensitisation - category 1

Acute Tox. 4 *；Eye Dam. 1；Skin Sens. 1

Regulatory information

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/13978

Safety data

risk_code: 22-41-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-36/37/39
Hazard statements: H315-H319
REACH Registrations: Inactive
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313