1-bromo-3-methoxy-2-methylbenzene

• ChemBase ID: 68720
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: COc1c(c(ccc1)Br)C
• Canonical SMILES: COc1cccc(c1C)Br
• InChI: InChI=1S/C8H9BrO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
• InChIKey: SBMVNLFBEJAXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methoxy-2-methylbenzene
• IUPAC Traditional name: 1-bromo-3-methoxy-2-methylbenzene
• Synonyms: 3-Bromo-2-methylanisole

Database IDs

• CAS Number: 31804-36-1
• MDL Number: MFCD11100991
• PubChem SID: 162034450
• PubChem CID: 18505255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0977485
• LogD (pH = 7.4): 3.0977485
• Log P: 3.0977485
• Molar Refractivity: 45.1852 cm^3
• Polarizability: 17.396223 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: 95+%; 98%