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

• ChemBase ID: 147057
• Molecular Formular: C11H7NO2
• Molecular Mass: 185.17878
• Monoisotopic Mass: 185.04767847
• SMILES: Cc1ccc2c(c1)c(=O)c(co2)C#N
• Canonical SMILES: N#Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C11H7NO2/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-4,6H,1H3
• InChIKey: FNRLRLMPBIRUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-methyl-4-oxochromene-3-carbonitrile
• Synonyms: 6-Methyl-4-oxo-4H-1-benzopyran-3-carbonitrile; 3-Cyano-6-methylchromone; 3-Cyano-6-methylchromone; 6-Methylchromone-3-carbonitrile; 6-甲基-4-氧代-4H-1-苯并吡喃-3-甲腈; 3-氰基-6-甲基色酮; 6-甲基色酮-3-腈

Database IDs

• CAS Number: 50743-18-5
• MDL Number: MFCD00191962
• PubChem SID: 162241249; 24864884
• PubChem CID: 688705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9947605
• LogD (pH = 7.4): 1.9947605
• Log P: 1.9947605
• Molar Refractivity: 51.3829 cm^3
• Polarizability: 19.060032 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C; 151-153 °C(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C11H7NO2

DETAILS

Sigma Aldrich - 401889

Packaging
1 g in glass bottle