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

• ChemBase ID: 243786
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1(c(ccc(c1)CBr)OC)Cl
• Canonical SMILES: BrCc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C8H8BrClO/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3
• InChIKey: BDYJMOYDXJQHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 320407-92-9
• MDL Number: MFCD06858766
• PubChem SID: 164299696
• PubChem CID: 11470370

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: 19.3581 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.466

Product Information

• Purity: 95%; 95+%