4,6-dimethyl-2-oxo-2H-chromene-3-carbonitrile

• ChemBase ID: 136722
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: Cc1ccc2c(c1)c(c(c(=O)o2)C#N)C
• Canonical SMILES: Cc1c(C#N)c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C12H9NO2/c1-7-3-4-11-9(5-7)8(2)10(6-13)12(14)15-11/h3-5H,1-2H3
• InChIKey: UXGFULJYXBXUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-oxochromene-3-carbonitrile
• Synonyms: 3-Cyano-4,6-dimethylcoumarin; 3-氰基-4,6-二甲基香豆素

Database IDs

• CAS Number: 56394-28-6
• MDL Number: MFCD01076357
• PubChem SID: 24879104; 162230992
• PubChem CID: 398765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4080343
• LogD (pH = 7.4): 2.4080343
• Log P: 2.4080343
• Molar Refractivity: 55.9254 cm^3
• Polarizability: 20.984991 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-207 °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%
• Empirical Formula (Hill Notation): C12H9NO2