7-(dimethylamino)-4-methyl-2H-chromen-2-one

• ChemBase ID: 139081
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: Cc1cc(=O)oc2c1ccc(c2)N(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)N(C)C
• InChI: InChI=1S/C12H13NO2/c1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11/h4-7H,1-3H3
• InChIKey: GZEYLLPOQRZUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dimethylamino)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(dimethylamino)-4-methylchromen-2-one
• Synonyms: Coumarin 311; 7-Dimethylamino-4-methylcoumarin

Database IDs

• CAS Number: 87-01-4
• EC Number: 201-717-3
• MDL Number: MFCD00006862
• PubChem SID: 162233331
• PubChem CID: 6867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1872182
• LogD (pH = 7.4): 2.1907527
• Log P: 2.190798
• Molar Refractivity: 60.2592 cm^3
• Polarizability: 22.357742 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GN6650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13NO2

DETAILS

Sigma Aldrich - 296511

Application
Suitable as a laser dye