5-bromo-2-methyl-2,3-dihydro-1-benzofuran

• ChemBase ID: 267319
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: O1c2c(CC1C)cc(cc2)Br
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)Br
• InChI: InChI=1S/C9H9BrO/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-3,5-6H,4H2,1H3
• InChIKey: FEPPMMHYULGHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-bromo-2-methyl-2,3-dihydro-1-benzofuran
• Synonyms: 5-bromo-2-methyl-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD11634359
• PubChem SID: 164323229
• PubChem CID: 13301601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0407908
• LogD (pH = 7.4): 3.0407908
• Log P: 3.0407908
• Molar Refractivity: 47.8724 cm^3
• Polarizability: 18.507057 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.718

Product Information

• Purity: 95%