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

• ChemBase ID: 250188
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1(c(ccc(c1)CCl)OC)Br
• Canonical SMILES: ClCc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C8H8BrClO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,5H2,1H3
• InChIKey: LGROUIFCRUBNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 701-94-0
• MDL Number: MFCD02856712
• PubChem SID: 164306098
• PubChem CID: 7130774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1715693
• LogD (pH = 7.4): 3.1715693
• Log P: 3.1715693
• Molar Refractivity: 50.0109 cm^3
• Polarizability: 19.392094 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.396

Product Information

• Purity: 95%