1-bromo-3-[(propan-2-yloxy)methyl]benzene

• ChemBase ID: 243038
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: O(Cc1cc(Br)ccc1)C(C)C
• Canonical SMILES: CC(OCc1cccc(c1)Br)C
• InChI: InChI=1S/C10H13BrO/c1-8(2)12-7-9-4-3-5-10(11)6-9/h3-6,8H,7H2,1-2H3
• InChIKey: JTROYJFTUVEDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14687023
• PubChem SID: 164298948
• PubChem CID: 57573841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.391158
• LogD (pH = 7.4): 3.391158
• Log P: 3.391158
• Molar Refractivity: 54.4153 cm^3
• Polarizability: 21.114388 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.501

Product Information

• Purity: 95%