2-(2-bromoethoxy)naphthalene

• ChemBase ID: 256504
• Molecular Formular: C12H11BrO
• Molecular Mass: 251.11914
• Monoisotopic Mass: 249.99932697
• SMILES: c12cc(ccc1cccc2)OCCBr
• Canonical SMILES: BrCCOc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H11BrO/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2
• InChIKey: NKALVESVNGTFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethoxy)naphthalene
• IUPAC Traditional name: 2-(2-bromoethoxy)naphthalene
• Synonyms: 2-(2-bromoethoxy)naphthalene

Database IDs

• CAS Number: 13247-80-8
• MDL Number: MFCD00837561
• PubChem SID: 164312414
• PubChem CID: 640692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6550364
• LogD (pH = 7.4): 3.6550364
• Log P: 3.6550364
• Molar Refractivity: 61.2982 cm^3
• Polarizability: 24.74608 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.967

Product Information

• Purity: 95%