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

• ChemBase ID: 244595
• Molecular Formular: C13H17BrO2
• Molecular Mass: 285.17688
• Monoisotopic Mass: 284.04119178
• SMILES: C1(CC1)(COc1cc(COC)ccc1)CBr
• Canonical SMILES: COCc1cccc(c1)OCC1(CBr)CC1
• InChI: InChI=1S/C13H17BrO2/c1-15-8-11-3-2-4-12(7-11)16-10-13(9-14)5-6-13/h2-4,7H,5-6,8-10H2,1H3
• InChIKey: IXYNOSBWPWFXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21148588
• PubChem SID: 164300505
• PubChem CID: 65013653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1092453
• LogD (pH = 7.4): 3.1092453
• Log P: 3.1092453
• Molar Refractivity: 68.2376 cm^3
• Polarizability: 26.514389 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.354

Product Information

• Purity: 95%