6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 158748
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: CN(C)c1ccc(cc1)C1(c2ccc(cc2C(=O)O1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
• InChIKey: IPAJDLMMTVZVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
• Synonyms: Crystal Violet lactone; 结晶紫内酯

Database IDs

• CAS Number: 1552-42-7
• EC Number: 216-293-5
• MDL Number: MFCD00070611
• PubChem SID: 24859900; 162252884
• PubChem CID: 73773

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.148706
• LogD (pH = 7.4): 5.2827177
• Log P: 5.2845635
• Molar Refractivity: 130.3613 cm^3
• Polarizability: 47.6684 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 180°C-183°C; 180-183 °C(lit.)
• Absorption Wavelength: λmax 354 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C26H29N3O2

DETAILS

Sigma Aldrich - 332488

Packaging
5, 25 g in glass bottle