6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 245362
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: O1c2c(cc(cc2)Br)CCC1(C)C
• Canonical SMILES: Brc1ccc2c(c1)CCC(O2)(C)C
• InChI: InChI=1S/C11H13BrO/c1-11(2)6-5-8-7-9(12)3-4-10(8)13-11/h3-4,7H,5-6H2,1-2H3
• InChIKey: HOPZMALEQZMIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 6-bromo-2,2-dimethyl-3,4-dihydro-1-benzopyran
• Synonyms: 6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran

Database IDs

• MDL Number: MFCD11870667
• PubChem SID: 164301272
• PubChem CID: 15840550

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7659361
• LogD (pH = 7.4): 3.7659361
• Log P: 3.7659361
• Molar Refractivity: 57.1116 cm^3
• Polarizability: 22.147873 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.646

Product Information

• Purity: 95%