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

• ChemBase ID: 35753
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c12c(OCC(N=C=O)C2)ccc(c1)Br
• Canonical SMILES: Brc1cc2CC(COc2cc1)N=C=O
• InChI: InChI=1S/C10H8BrNO2/c11-8-1-2-10-7(3-8)4-9(5-14-10)12-6-13/h1-3,9H,4-5H2
• InChIKey: XEUDIUOVYFOQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027380
• PubChem SID: 160999060
• PubChem CID: 25219795

CALCULATED PROPERTIES

• Acid pKa: 15.956415
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4698384
• LogD (pH = 7.4): 2.4698384
• Log P: 2.4698384
• Molar Refractivity: 54.493 cm^3
• Polarizability: 20.972672 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false