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

• ChemBase ID: 286511
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1(c(ccc(c1)Cl)OC)CBr
• Canonical SMILES: BrCc1cc(Cl)ccc1OC
• InChI: InChI=1S/C8H8BrClO/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,5H2,1H3
• InChIKey: GWOYTRDTYUBKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180736
• PubChem SID: 180672042
• PubChem CID: 15462812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1923566
• LogD (pH = 7.4): 3.1923566
• Log P: 3.1923566
• Molar Refractivity: 50.1764 cm^3
• Polarizability: 19.334213 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.696

Product Information

• Purity: 95%