4-bromo-2-(bromomethyl)-1-methoxybenzene

• ChemBase ID: 249848
• Molecular Formular: C8H8Br2O
• Molecular Mass: 279.95652
• Monoisotopic Mass: 277.89418888
• SMILES: c1(c(ccc(c1)Br)OC)CBr
• Canonical SMILES: BrCc1cc(Br)ccc1OC
• InChI: InChI=1S/C8H8Br2O/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,5H2,1H3
• InChIKey: MZJDFNYHPWAVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(bromomethyl)-1-methoxybenzene
• IUPAC Traditional name: 4-bromo-2-(bromomethyl)-1-methoxybenzene
• Synonyms: 4-bromo-2-(bromomethyl)-1-methoxybenzene

Database IDs

• CAS Number: 184970-28-3
• MDL Number: MFCD07324845
• PubChem SID: 164305758
• PubChem CID: 4962739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3570645
• LogD (pH = 7.4): 3.3570645
• Log P: 3.3570645
• Molar Refractivity: 52.9944 cm^3
• Polarizability: 20.42605 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.846

Product Information

• Purity: 95%