6,8-dimethyl-4-oxo-4H-chromene-3-carbonitrile

• ChemBase ID: 137553
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: Cc1cc(c2c(c1)c(=O)c(co2)C#N)C
• Canonical SMILES: N#Cc1coc2c(c1=O)cc(cc2C)C
• InChI: InChI=1S/C12H9NO2/c1-7-3-8(2)12-10(4-7)11(14)9(5-13)6-15-12/h3-4,6H,1-2H3
• InChIKey: CHVJARAANPAZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-4-oxo-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 6,8-dimethyl-4-oxochromene-3-carbonitrile
• Synonyms: 6,8-Dimethyl-4-oxo-4H-1-benzopyran-3-carbonitrile; 3-Cyano-6,8-dimethylchromone; 6,8-二甲基-4-氧代-4H-1-苯并吡喃-3-甲腈; 3-氰基-6,8-二甲基色酮

Database IDs

• CAS Number: 50743-40-3
• MDL Number: MFCD00191958
• PubChem SID: 162231815
• PubChem CID: 1268077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.508182
• LogD (pH = 7.4): 2.508182
• Log P: 2.508182
• Molar Refractivity: 56.4241 cm^3
• Polarizability: 20.823095 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H9NO2