6-ethyl-4-oxo-4H-chromene-3-carbonitrile

• ChemBase ID: 137481
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: CCc1ccc2c(c1)c(=O)c(co2)C#N
• Canonical SMILES: CCc1ccc2c(c1)c(=O)c(co2)C#N
• InChI: InChI=1S/C12H9NO2/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h3-5,7H,2H2,1H3
• InChIKey: GRYXAOXVOYEENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-oxo-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-ethyl-4-oxochromene-3-carbonitrile
• Synonyms: 6-Ethyl-4-oxo-4H-1-benzopyran-3-carbonitrile; 3-Cyano-6-ethylchromone; 6-乙基-4-氧代-4H-1-苯并吡喃-3-甲腈; 3-氰基-6-乙基色酮

Database IDs

• CAS Number: 50743-19-6
• MDL Number: MFCD00191959
• PubChem SID: 162231743
• PubChem CID: 5196842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4393291
• LogD (pH = 7.4): 2.4393291
• Log P: 2.4393291
• Molar Refractivity: 55.9839 cm^3
• Polarizability: 20.897263 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.)

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: 99%
• Empirical Formula (Hill Notation): C12H9NO2