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

• ChemBase ID: 144959
• Molecular Formular: C11H7NO3
• Molecular Mass: 201.17818
• Monoisotopic Mass: 201.04259309
• SMILES: Cc1c2ccc(cc2oc(=O)c1C#N)O
• Canonical SMILES: N#Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C11H7NO3/c1-6-8-3-2-7(13)4-10(8)15-11(14)9(6)5-12/h2-4,13H,1H3
• InChIKey: GLGBPOSQDAZSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-2-oxo-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 7-hydroxy-4-methyl-2-oxochromene-3-carbonitrile
• Synonyms: 3-Cyano-7-hydroxy-4-methylcoumarin; 3-氰基-7-羟基-4-甲基香豆素

Database IDs

• CAS Number: 2829-46-1
• MDL Number: MFCD00674007
• PubChem SID: 162239171; 24867462
• PubChem CID: 5393172

CALCULATED PROPERTIES

• Acid pKa: 6.7850986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5692316
• LogD (pH = 7.4): 0.89317626
• Log P: 1.5910475
• Molar Refractivity: 52.8651 cm^3
• Polarizability: 19.854078 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300-304 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7NO3

DETAILS

Sigma Aldrich - 438596

Packaging
5 g in glass bottle