1-bromo-3-methoxy-5-methylbenzene

• ChemBase ID: 162949
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1(cc(cc(c1)C)OC)Br
• Canonical SMILES: COc1cc(C)cc(c1)Br
• InChI: InChI=1S/C8H9BrO/c1-6-3-7(9)5-8(4-6)10-2/h3-5H,1-2H3
• InChIKey: AOEVRCZZWJWKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methoxy-5-methylbenzene
• IUPAC Traditional name: 1-bromo-3-methoxy-5-methylbenzene
• Synonyms: 1-Bromo-3-methoxy-5-methylbenzene3-bromo-5-methoxytoluene; 3-Bromo-5-methylanisole; 1-Bromo-3-methoxy-5-methylbenzene

Database IDs

• CAS Number: 262450-65-7; 29578-83-4
• PubChem SID: 162257084
• PubChem CID: 10679554

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: 17.39422 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 98%