4-oxo-4H-chromene-3-carbonitrile

• ChemBase ID: 76446
• Molecular Formular: C10H5NO2
• Molecular Mass: 171.1522
• Monoisotopic Mass: 171.03202841
• SMILES: o1cc(c(=O)c2c1cccc2)C#N
• Canonical SMILES: N#Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
• InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 4-oxochromene-3-carbonitrile
• Synonyms: 4-Oxo-4H-1-benzopyran-3-carbonitrile; 3-Cyanochromone; Chromone-3-carbonitrile; 4-oxo-4H-chromene-3-carbonitrile; 3-Cyanochromone; Chromone-3-carbonitrile; 4-氧代-4H-1-苯并吡喃-3-甲腈; 3-氰基色酮; 二氢色原酮-3-甲腈

Database IDs

• CAS Number: 50743-17-4
• MDL Number: MFCD00052604
• PubChem SID: 162041350; 24863972
• PubChem CID: 521298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4813392
• LogD (pH = 7.4): 1.4813392
• Log P: 1.4813392
• Molar Refractivity: 46.3417 cm^3
• Polarizability: 17.29928 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177°C; 174-176 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; TECH
• Empirical Formula (Hill Notation): C10H5NO2

DETAILS

Sigma Aldrich - 383481

Packaging
5, 25 g in glass bottle