3-(naphthalen-2-ylsulfanyl)propanoic acid

• ChemBase ID: 302020
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: c1ccc2cc(ccc2c1)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12O2S/c14-13(15)7-8-16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
• InChIKey: XMQJAJQNGNSZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(naphthalen-2-ylsulfanyl)propanoic acid
• Synonyms: 3-(2-Naphthylmercapto)propionic acid; 3-(2-Naphthylthio)propionic acid; 3-(2-萘基硫代)丙酸

Database IDs

• CAS Number: 1141-45-3
• MDL Number: MFCD00051616
• Beilstein Number: 2558498

CALCULATED PROPERTIES

• Acid pKa: 4.521856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1818063
• LogD (pH = 7.4): 0.41093317
• Log P: 3.2021577
• Molar Refractivity: 66.1003 cm^3
• Polarizability: 26.931883 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%