methyl 2-(trifluoromethanesulfonyloxy)naphthalene-1-carboxylate

• ChemBase ID: 295962
• Molecular Formular: C13H9F3O5S
• Molecular Mass: 334.2677696
• Monoisotopic Mass: 334.01227905
• SMILES: COC(=O)c1c2ccccc2ccc1OS(=O)(=O)C(F)(F)F
• Canonical SMILES: COC(=O)c1c(ccc2c1cccc2)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C13H9F3O5S/c1-20-12(17)11-9-5-3-2-4-8(9)6-7-10(11)21-22(18,19)13(14,15)16/h2-7H,1H3
• InChIKey: BDXDWDCWSCPFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoromethanesulfonyloxy)naphthalene-1-carboxylate
• IUPAC Traditional name: methyl 2-(trifluoromethanesulfonyloxy)naphthalene-1-carboxylate
• Synonyms: Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate; 2-Trifluoromethylsulfonyloxy-1-naphthoic acid methyl ester; Methyl 2-trifluoromethylsulfonyloxy-1-naphthoate; 2-三氟甲磺酰氧-1-萘甲酯

Database IDs

• CAS Number: 200573-11-1
• MDL Number: MFCD04039773
• PubChem SID: 180681493
• PubChem CID: 11034997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.17691
• LogD (pH = 7.4): 4.17691
• Log P: 4.17691
• Molar Refractivity: 69.7173 cm^3
• Polarizability: 28.359058 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°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: 98%