1-(2-bromoethoxy)-4-methylbenzene

• ChemBase ID: 30500
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1(ccc(cc1)C)OCCBr
• Canonical SMILES: BrCCOc1ccc(cc1)C
• InChI: InChI=1S/C9H11BrO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7H2,1H3
• InChIKey: VCYNKCKSPFGUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-4-methylbenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-4-methylbenzene
• Synonyms: 1-(2-Bromo-ethoxy)-4-methyl-benzene

Database IDs

• CAS Number: 18800-34-5
• MDL Number: MFCD00082852
• PubChem SID: 160993807
• PubChem CID: 95667

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.178981
• LogD (pH = 7.4): 3.178981
• Log P: 3.178981
• Molar Refractivity: 49.8892 cm^3
• Polarizability: 19.11918 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 3.292

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%