2-bromo-1-methylnaphthalene

• ChemBase ID: 71276
• Molecular Formular: C11H9Br
• Molecular Mass: 221.09316
• Monoisotopic Mass: 219.98876229
• SMILES: c1(c2c(ccc1Br)cccc2)C
• Canonical SMILES: Brc1ccc2c(c1C)cccc2
• InChI: InChI=1S/C11H9Br/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-7H,1H3
• InChIKey: AEJFBKVIGAYAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methylnaphthalene
• IUPAC Traditional name: 2-bromo-1-methylnaphthalene
• Synonyms: 2-Bromo-1-methylnaphthalene

Database IDs

• CAS Number: 20601-22-3
• MDL Number: MFCD10000779
• PubChem SID: 162036866
• PubChem CID: 12433511

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2448964
• LogD (pH = 7.4): 4.2448964
• Log P: 4.2448964
• Molar Refractivity: 55.1722 cm^3
• Polarizability: 22.238325 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT