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

• ChemBase ID: 145268
• Molecular Formular: C11H7NO2
• Molecular Mass: 185.17878
• Monoisotopic Mass: 185.04767847
• SMILES: Cc1c2ccccc2oc(=O)c1C#N
• Canonical SMILES: N#Cc1c(=O)oc2c(c1C)cccc2
• InChI: InChI=1S/C11H7NO2/c1-7-8-4-2-3-5-10(8)14-11(13)9(7)6-12/h2-5H,1H3
• InChIKey: FFBLBFMTKGSSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 4-methyl-2-oxochromene-3-carbonitrile
• Synonyms: 3-Cyano-4-methylcoumarin; 3-氰基-4-甲基香豆素

Database IDs

• CAS Number: 24526-69-0
• MDL Number: MFCD00486386
• PubChem SID: 24867463; 162239476
• PubChem CID: 231146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8946128
• LogD (pH = 7.4): 1.8946128
• Log P: 1.8946128
• Molar Refractivity: 50.8842 cm^3
• Polarizability: 19.222866 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-195 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7NO2

DETAILS

Sigma Aldrich - 438618

Packaging
1 g in glass bottle