1-(1-bromoethyl)-3-methoxybenzene

• ChemBase ID: 285821
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1(cc(OC)ccc1)C(Br)C
• Canonical SMILES: COc1cccc(c1)C(Br)C
• InChI: InChI=1S/C9H11BrO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,1-2H3
• InChIKey: YGBWEVLCLQXBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethyl)-3-methoxybenzene
• IUPAC Traditional name: 1-(1-bromoethyl)-3-methoxybenzene
• Synonyms: 1-(1-bromoethyl)-3-methoxybenzene

Database IDs

• MDL Number: MFCD11180268
• PubChem SID: 180671352
• PubChem CID: 10081985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0048869
• LogD (pH = 7.4): 3.0048869
• Log P: 3.0048869
• Molar Refractivity: 49.7904 cm^3
• Polarizability: 19.189959 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.372

Product Information

• Purity: 95%