6-bromo-4-methyl-2-oxo-2H-chromene-3-carbonitrile

• ChemBase ID: 144656
• Molecular Formular: C11H6BrNO2
• Molecular Mass: 264.07484
• Monoisotopic Mass: 262.95819044
• SMILES: Cc1c2cc(ccc2oc(=O)c1C#N)Br
• Canonical SMILES: Cc1c(C#N)c(=O)oc2c1cc(Br)cc2
• InChI: InChI=1S/C11H6BrNO2/c1-6-8-4-7(12)2-3-10(8)15-11(14)9(6)5-13/h2-4H,1H3
• InChIKey: NPCFOYALAZMRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methyl-2-oxo-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-bromo-4-methyl-2-oxochromene-3-carbonitrile
• Synonyms: 6-Bromo-3-cyano-4-methylcoumarin; 6-溴-3-氰基-4-甲基香豆素

Database IDs

• CAS Number: 56394-22-0
• MDL Number: MFCD01076359
• PubChem SID: 24879105; 162238868
• PubChem CID: 688912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6633654
• LogD (pH = 7.4): 2.6633654
• Log P: 2.6633654
• Molar Refractivity: 58.507 cm^3
• Polarizability: 22.096254 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H3BrC4H3O2CN

DETAILS

Sigma Aldrich - 550310

Packaging
5 g in glass bottle