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

• ChemBase ID: 88863
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: O(c1c(cccc1)Br)C(C)C
• Canonical SMILES: CC(Oc1ccccc1Br)C
• InChI: InChI=1S/C9H11BrO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,1-2H3
• InChIKey: MMORVPBHAHXAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-bromo-2-isopropoxybenzene
• Synonyms: 1-Bromo-2-isopropoxybenzene; 2-(2'-Bromophenoxy)propane; 2-Bromophenyl isopropyl ether; 2-Isopropoxybromobenzene; 1-Bromo-2-isopropoxybenzene; 1-bromo-2-(propan-2-yloxy)benzene; 1-溴-2-异丙氧基苯

Database IDs

• CAS Number: 701-07-5
• MDL Number: MFCD00070759
• PubChem SID: 162075761
• PubChem CID: 21925427

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: 19.289701 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73°C/2mm
• Density: 1.34
• Hydrophobicity(logP): 3.672

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%