ethyl 3-iodonaphthalene-2-carboxylate

• ChemBase ID: 257554
• Molecular Formular: C13H11IO2
• Molecular Mass: 326.12971
• Monoisotopic Mass: 325.98037759
• SMILES: c1(c(cc2c(c1)cccc2)I)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2ccccc2cc1I
• InChI: InChI=1S/C13H11IO2/c1-2-16-13(15)11-7-9-5-3-4-6-10(9)8-12(11)14/h3-8H,2H2,1H3
• InChIKey: GTXQMFIHNNYLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-iodonaphthalene-2-carboxylate
• IUPAC Traditional name: ethyl 3-iodonaphthalene-2-carboxylate
• Synonyms: ethyl 3-iodo-2-naphthoate

Database IDs

• MDL Number: MFCD11505489
• PubChem SID: 164313464
• PubChem CID: 39870193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.251952
• LogD (pH = 7.4): 4.251952
• Log P: 4.251952
• Molar Refractivity: 72.6446 cm^3
• Polarizability: 29.088417 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.457

Product Information

• Purity: 95%