1-(bromomethyl)-3,4-dihydro-1H-2-benzopyran

• ChemBase ID: 274752
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: c12C(OCCc1cccc2)CBr
• Canonical SMILES: BrCC1OCCc2c1cccc2
• InChI: InChI=1S/C10H11BrO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-7H2
• InChIKey: YPRJYWJXSMVWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3,4-dihydro-1H-2-benzopyran
• IUPAC Traditional name: 1-(bromomethyl)-3,4-dihydro-1H-2-benzopyran
• Synonyms: 1-(bromomethyl)-3,4-dihydro-1H-2-benzopyran

Database IDs

• MDL Number: MFCD18917269
• PubChem SID: 164330662
• PubChem CID: 23288828

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7986631
• LogD (pH = 7.4): 2.7986631
• Log P: 2.7986631
• Molar Refractivity: 52.9317 cm^3
• Polarizability: 20.242762 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%