1-bromo-2-chloro-4-methoxybenzene

• ChemBase ID: 69432
• Molecular Formular: C7H6BrClO
• Molecular Mass: 221.47894
• Monoisotopic Mass: 219.92905449
• SMILES: COc1cc(c(cc1)Br)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C7H6BrClO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: SUFFQYRWSRMBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-methoxybenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-methoxybenzene
• Synonyms: 4-Bromo-3-chloroanisole; 4-Bromo-3-chloroanisole 99%

Database IDs

• CAS Number: 50638-46-5
• MDL Number: MFCD00070742
• PubChem SID: 162035158
• PubChem CID: 2756863

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: 17.64524 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%