2-phenyl-2-(phenylsulfanyl)acetic acid

• ChemBase ID: 302447
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: c1ccc(cc1)C(C(=O)O)Sc1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C14H12O2S/c15-14(16)13(11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
• InChIKey: UOCQATUFLPHRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(phenylsulfanyl)acetic acid
• IUPAC Traditional name: phenyl(phenylsulfanyl)acetic acid
• Synonyms: 2-(Phenylthio)phenylacetic acid; alpha-(Phenylthio)phenylacetic acid; α-(苯硫基)苯乙酸

Database IDs

• CAS Number: 10490-07-0
• EC Number: 000-000-0
• MDL Number: MFCD00066259
• Beilstein Number: 2373923

CALCULATED PROPERTIES

• Acid pKa: 4.1015134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.292243
• LogD (pH = 7.4): 0.6065545
• Log P: 3.7045417
• Molar Refractivity: 69.407 cm^3
• Polarizability: 27.16084 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%