bis[4-(dimethylamino)phenyl](phenyl)methanol

• ChemBase ID: 150002
• Molecular Formular: C23H26N2O
• Molecular Mass: 346.46534
• Monoisotopic Mass: 346.20451346
• SMILES: CN(C)c1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)N(C)C)O
• Canonical SMILES: CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccccc1)O)C
• InChI: InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3
• InChIKey: LXHOGENDFZKPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[4-(dimethylamino)phenyl](phenyl)methanol
• IUPAC Traditional name: malachite green carbinol
• Synonyms: Solvent Green 1; Malachite Green Carbinol base

Database IDs

• CAS Number: 510-13-4
• EC Number: 208-109-7
• MDL Number: MFCD00151208
• PubChem SID: 24853727; 162244164
• PubChem CID: 10521
• Color Index Number: 42000:1

CALCULATED PROPERTIES

• Acid pKa: 12.899614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.719376
• LogD (pH = 7.4): 4.852626
• Log P: 4.854466
• Molar Refractivity: 112.1687 cm^3
• Polarizability: 41.665474 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.)
• Absorption Wavelength: λmax 431 nm

Safety Information

• RTECS: DN8600000
• 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

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C23H26N2O

DETAILS

Sigma Aldrich - 229105

Packaging
5, 100 g in glass bottle