4-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]benzoyl cyanide

• ChemBase ID: 157336
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)c1ccc(cc1)C(=O)C#N
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)C(=O)C#N)CC
• InChI: InChI=1S/C21H18N2O3/c1-3-23(4-2)17-10-9-16-11-18(21(25)26-20(16)12-17)14-5-7-15(8-6-14)19(24)13-22/h5-12H,3-4H2,1-2H3
• InChIKey: SWWHUDUIQPNVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]benzoyl cyanide
• IUPAC Traditional name: 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoyl cyanide
• Synonyms: DACB-CN; 4-(7-Diethylaminocoumarin-3-yl)benzoyl cyanide; 4-(7-二乙基氨基-3-香豆素)苯甲酰氰

Database IDs

• CAS Number: 203256-20-6
• MDL Number: MFCD08702660
• PubChem SID: 162251473; 24845939
• PubChem CID: 10545540

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.990952
• LogD (pH = 7.4): 4.0146537
• Log P: 4.0149646
• Molar Refractivity: 101.1035 cm^3
• Polarizability: 37.42952 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 408 nm; λem 486 nm in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥90% (HPCE)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C21H18N2O3