1-{[1-(bromomethyl)cyclobutyl]methoxy}-3-(methoxymethyl)benzene

• ChemBase ID: 244276
• Molecular Formular: C14H19BrO2
• Molecular Mass: 299.20346
• Monoisotopic Mass: 298.05684185
• SMILES: C1(COc2cc(COC)ccc2)(CBr)CCC1
• Canonical SMILES: COCc1cccc(c1)OCC1(CBr)CCC1
• InChI: InChI=1S/C14H19BrO2/c1-16-9-12-4-2-5-13(8-12)17-11-14(10-15)6-3-7-14/h2,4-5,8H,3,6-7,9-11H2,1H3
• InChIKey: GSWMUTOXRHHQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(bromomethyl)cyclobutyl]methoxy}-3-(methoxymethyl)benzene
• IUPAC Traditional name: 1-{[1-(bromomethyl)cyclobutyl]methoxy}-3-(methoxymethyl)benzene
• Synonyms: 1-{[1-(bromomethyl)cyclobutyl]methoxy}-3-(methoxymethyl)benzene

Database IDs

• MDL Number: MFCD20886095
• PubChem SID: 164300186
• PubChem CID: 65007317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.553814
• LogD (pH = 7.4): 3.553814
• Log P: 3.553814
• Molar Refractivity: 72.8386 cm^3
• Polarizability: 28.33903 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.913

Product Information

• Purity: 95%