5-fluoronaphthalene-1-carbaldehyde

• ChemBase ID: 95079
• Molecular Formular: C11H7FO
• Molecular Mass: 174.1710832
• Monoisotopic Mass: 174.04809306
• SMILES: Fc1c2cccc(c2ccc1)C=O
• Canonical SMILES: O=Cc1cccc2c1cccc2F
• InChI: InChI=1S/C11H7FO/c12-11-6-2-4-9-8(7-13)3-1-5-10(9)11/h1-7H
• InChIKey: JJFWJEXWKQDOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoronaphthalene-1-carbaldehyde
• IUPAC Traditional name: 5-fluoronaphthalene-1-carbaldehyde
• Synonyms: 5-Fluoronaphthalene-1-carboxaldehyde; 1-Fluoro-5-formylnaphthalene; 5-Fluoro-1-naphthaldehyde 98%

Database IDs

• CAS Number: 110931-86-7
• MDL Number: MFCD09258965
• PubChem SID: 162081729
• PubChem CID: 14368708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.817927
• LogD (pH = 7.4): 2.817927
• Log P: 2.817927
• Molar Refractivity: 49.3086 cm^3
• Polarizability: 19.386225 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon