1-(2-bromoethoxy)-3-methoxybenzene

• ChemBase ID: 30049
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1c(OC)cccc1OCCBr
• Canonical SMILES: BrCCOc1cccc(c1)OC
• InChI: InChI=1S/C9H11BrO2/c1-11-8-3-2-4-9(7-8)12-6-5-10/h2-4,7H,5-6H2,1H3
• InChIKey: BTUZRSNUNBPIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-3-methoxybenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-3-methoxybenzene
• Synonyms: 1-(2-Bromoethoxy)-3-methoxybenzene; 1-(2-Bromoethoxy)-3-methoxybenzene; 3-(2-Bromoethoxy)anisole

Database IDs

• CAS Number: 3245-45-2
• MDL Number: MFCD00980056
• PubChem SID: 160993356
• PubChem CID: 2245429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5078883
• LogD (pH = 7.4): 2.5078883
• Log P: 2.5078883
• Molar Refractivity: 51.3112 cm^3
• Polarizability: 19.935139 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84 °C @ 0.03 mbar; 84°C/0.023mm
• Hydrophobicity(logP): 2.882

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%