1-(bromomethyl)-3-(propan-2-yloxy)benzene

• ChemBase ID: 259319
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1(OC(C)C)cc(CBr)ccc1
• Canonical SMILES: BrCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C10H13BrO/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8H,7H2,1-2H3
• InChIKey: KDDVZGFLGMXKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-isopropoxybenzene
• Synonyms: 1-(bromomethyl)-3-(propan-2-yloxy)benzene

Database IDs

• MDL Number: MFCD11180500
• PubChem SID: 164315229
• PubChem CID: 21714701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3616948
• LogD (pH = 7.4): 3.3616948
• Log P: 3.3616948
• Molar Refractivity: 54.539 cm^3
• Polarizability: 21.009573 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.681

Product Information

• Purity: 95%