1-bromo-3-[(2-methoxyethoxy)methyl]benzene

• ChemBase ID: 243039
• Molecular Formular: C10H13BrO2
• Molecular Mass: 245.11302
• Monoisotopic Mass: 244.00989166
• SMILES: c1c(Br)cccc1COCCOC
• Canonical SMILES: COCCOCc1cccc(c1)Br
• InChI: InChI=1S/C10H13BrO2/c1-12-5-6-13-8-9-3-2-4-10(11)7-9/h2-4,7H,5-6,8H2,1H3
• InChIKey: QKVCPDALWVZRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-[(2-methoxyethoxy)methyl]benzene
• IUPAC Traditional name: 1-bromo-3-[(2-methoxyethoxy)methyl]benzene
• Synonyms: 1-bromo-3-[(2-methoxyethoxy)methyl]benzene

Database IDs

• MDL Number: MFCD14687005
• PubChem SID: 164298949
• PubChem CID: 53211397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5707996
• LogD (pH = 7.4): 2.5707996
• Log P: 2.5707996
• Molar Refractivity: 56.2914 cm^3
• Polarizability: 21.865278 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%