2-(3-bromopropoxy)naphthalene

• ChemBase ID: 269359
• Molecular Formular: C13H13BrO
• Molecular Mass: 265.14572
• Monoisotopic Mass: 264.01497704
• SMILES: c12cc(ccc1cccc2)OCCCBr
• Canonical SMILES: BrCCCOc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H13BrO/c14-8-3-9-15-13-7-6-11-4-1-2-5-12(11)10-13/h1-2,4-7,10H,3,8-9H2
• InChIKey: VOHRIBRQYLSFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropoxy)naphthalene
• IUPAC Traditional name: 2-(3-bromopropoxy)naphthalene
• Synonyms: 2-(3-bromopropoxy)naphthalene

Database IDs

• MDL Number: MFCD02030535
• PubChem SID: 164325269
• PubChem CID: 4113672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.714996
• LogD (pH = 7.4): 3.714996
• Log P: 3.714996
• Molar Refractivity: 66.1636 cm^3
• Polarizability: 26.581467 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 4.296

Product Information

• Purity: 95%