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

• ChemBase ID: 144914
• Molecular Formular: C23H27ClN2O
• Molecular Mass: 382.92628
• Monoisotopic Mass: 382.18119117
• SMILES: CN(C)c1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)N(C)C)O.Cl
• Canonical SMILES: CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccccc1)O)C.Cl
• InChI: InChI=1S/C23H26N2O.ClH/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;1H
• InChIKey: MJRWALOBODKCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[4-(dimethylamino)phenyl](phenyl)methanol hydrochloride
• IUPAC Traditional name: malachite green carbinol hydrochloride
• Synonyms: Malachite Green hydrochloride; Basic Green 4; Malachite Green Carbinol hydrochloride; 碱性绿 4

Database IDs

• CAS Number: 123333-61-9
• MDL Number: MFCD00012483
• PubChem SID: 24852764; 162239126
• PubChem CID: 16211552
• Color Index Number: 42000

CALCULATED PROPERTIES

• 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
• Acid pKa: 12.899614
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 425 nm; λmax 615 nm (2nd)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 63-25-41-50/53
• Safety Statements: 26-36/37/39-46-60-61
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H361-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C23H26N2O · HCl

DETAILS

Sigma Aldrich - 213020

Features and Benefits
In solution, the hydrochloride loses water rapidly to give the chloride salt that corresponds to the oxalate (cat. no. 861219).
Packaging
25, 100 g in glass bottle