2-(8-bromo-2H-chromen-6-yl)acetonitrile

• ChemBase ID: 273612
• Molecular Formular: C11H8BrNO
• Molecular Mass: 250.09132
• Monoisotopic Mass: 248.97892588
• SMILES: c12c(cc(cc1Br)CC#N)C=CCO2
• Canonical SMILES: N#CCc1cc2C=CCOc2c(c1)Br
• InChI: InChI=1S/C11H8BrNO/c12-10-7-8(3-4-13)6-9-2-1-5-14-11(9)10/h1-2,6-7H,3,5H2
• InChIKey: SWAUJJXVWQQWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-bromo-2H-chromen-6-yl)acetonitrile
• IUPAC Traditional name: 2-(8-bromo-2H-chromen-6-yl)acetonitrile
• Synonyms: 2-(8-bromo-2H-chromen-6-yl)acetonitrile

Database IDs

• MDL Number: MFCD18785523
• PubChem SID: 164329522
• PubChem CID: 52908339

CALCULATED PROPERTIES

• Acid pKa: 13.721216
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6411674
• LogD (pH = 7.4): 2.6411672
• Log P: 2.6411674
• Molar Refractivity: 59.3041 cm^3
• Polarizability: 21.945904 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.926

Product Information

• Purity: 95%