4-bromo-2-methoxy-1-methylbenzene

• ChemBase ID: 289176
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: Cc1ccc(Br)cc1OC
• Canonical SMILES: COc1cc(Br)ccc1C
• InChI: InChI=1S/C8H9BrO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,1-2H3
• InChIKey: RAQYGVDRDNKTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxy-1-methylbenzene
• IUPAC Traditional name: 4-bromo-2-methoxy-1-methylbenzene
• Synonyms: 4-Bromo-2-methoxy-1-methylbenzene; 4-Bromo-2-methoxytoluene; 5-Bromo-2-methylanisole; 5-溴-2-甲基苯甲醚

Database IDs

• CAS Number: 67868-73-9
• MDL Number: MFCD06797972
• PubChem SID: 180674707
• PubChem CID: 14643080

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: 17.394867 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C/13mm
• Refractive Index: 1.5630

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%