2-bromo-5-methoxy-1,3-dimethylbenzene

• ChemBase ID: 52234
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: COc1cc(c(c(c1)C)Br)C
• Canonical SMILES: COc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C9H11BrO/c1-6-4-8(11-3)5-7(2)9(6)10/h4-5H,1-3H3
• InChIKey: RAWZVIWEDAGMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxy-1,3-dimethylbenzene
• IUPAC Traditional name: 2-bromo-5-methoxy-1,3-dimethylbenzene
• Synonyms: 4-Bromo-3,5-dimethylanisole; 2-Bromo-5-methoxy-1,3-dimethylbenzene

Database IDs

• CAS Number: 6267-34-1
• MDL Number: MFCD00461692
• PubChem SID: 162056997
• PubChem CID: 235992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.61117
• LogD (pH = 7.4): 3.61117
• Log P: 3.61117
• Molar Refractivity: 50.2264 cm^3
• Polarizability: 19.142254 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%