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

• ChemBase ID: 270497
• Molecular Formular: C9H10BrClO
• Molecular Mass: 249.5321
• Monoisotopic Mass: 247.96035462
• SMILES: c1(cc(ccc1OC)C(Br)C)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(Br)C
• InChI: InChI=1S/C9H10BrClO/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-6H,1-2H3
• InChIKey: SMRVRTFXJQNAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12789605
• PubChem SID: 164326407
• PubChem CID: 50989197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6089315
• LogD (pH = 7.4): 3.6089315
• Log P: 3.6089315
• Molar Refractivity: 54.5952 cm^3
• Polarizability: 21.167593 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.995

Product Information

• Purity: 95%