1-bromo-4-(propan-2-yloxy)benzene

• ChemBase ID: 34424
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: O(c1ccc(Br)cc1)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)Br)C
• InChI: InChI=1S/C9H11BrO/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,1-2H3
• InChIKey: MPAOOLLBWUEXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-bromo-4-isopropoxybenzene
• Synonyms: 1-Bromo-4-isopropoxybenzene; 1-bromo-4-(propan-2-yloxy)benzene

Database IDs

• CAS Number: 6967-88-0
• MDL Number: MFCD00089972
• PubChem SID: 160997731
• PubChem CID: 228088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3577101
• LogD (pH = 7.4): 3.3577101
• Log P: 3.3577101
• Molar Refractivity: 49.3114 cm^3
• Polarizability: 19.282372 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.902

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%