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

• ChemBase ID: 264432
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: O(c1ccc(Br)cc1)C(CC)C
• Canonical SMILES: CCC(Oc1ccc(cc1)Br)C
• InChI: InChI=1S/C10H13BrO/c1-3-8(2)12-10-6-4-9(11)5-7-10/h4-8H,3H2,1-2H3
• InChIKey: WRGSCINCRHLIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(butan-2-yloxy)benzene
• IUPAC Traditional name: 1-bromo-4-(sec-butoxy)benzene
• Synonyms: 1-bromo-4-(butan-2-yloxy)benzene

Database IDs

• MDL Number: MFCD11168492
• PubChem SID: 164320342
• PubChem CID: 14693038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8802326
• LogD (pH = 7.4): 3.8802326
• Log P: 3.8802326
• Molar Refractivity: 53.8354 cm^3
• Polarizability: 21.10438 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.431

Product Information

• Purity: 95%