2-bromo-4-chloro-1-methoxybenzene

• ChemBase ID: 6820
• Molecular Formular: C7H6BrClO
• Molecular Mass: 221.47894
• Monoisotopic Mass: 219.92905449
• SMILES: c1c(cc(c(c1)OC)Br)Cl
• Canonical SMILES: COc1ccc(cc1Br)Cl
• InChI: InChI=1S/C7H6BrClO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3
• InChIKey: YJEMGEBDXDPBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-1-methoxybenzene
• IUPAC Traditional name: 2-bromo-4-chloro-1-methoxybenzene
• Synonyms: 2-Bromo-4-chloroanisole; 2-Bromo-4-chloro-1-methoxybenzene

Database IDs

• CAS Number: 60633-25-2
• MDL Number: MFCD00079705
• PubChem SID: 160970127
• PubChem CID: 521935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.188372
• LogD (pH = 7.4): 3.188372
• Log P: 3.188372
• Molar Refractivity: 44.9488 cm^3
• Polarizability: 17.630152 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C/20mm; 127°C/17.2mm
• Density: 1.61; 1.63

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%; 98%; 99%