4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate

• ChemBase ID: 103078
• Molecular Formular: C27H34N2O4S
• Molecular Mass: 482.63486
• Monoisotopic Mass: 482.22392858
• SMILES: CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccccc1.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC
• InChI: InChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: NNBFNNNWANBMTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate
• IUPAC Traditional name: 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogensulfate
• Synonyms: Brilliant Green; Basic Green 1; Basic Green I; Astradiamant green GX; Diamond Green; Emerald Green; Ethyl Green; Malachite Green G; Solid Green JO; BRILLIANT GREEN; EMERALD GREEN; C.I. 42040; 乙基绿; 孔雀绿 G; 碱性绿 1; 翡翠绿; 金刚绿; 亮绿

Database IDs

• CAS Number: 633-03-4
• EC Number: 211-190-1
• MDL Number: MFCD00011880
• Beilstein Number: 3901207
• Merck Index: 141374
• PubChem SID: 24891745; 24857228; 24891935; 162090539
• PubChem CID: 12449
• Color Index Number: 42040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4782488
• LogD (pH = 7.4): 2.710758
• Log P: 2.714699
• Molar Refractivity: 150.5697 cm^3
• Polarizability: 48.459423 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.); 210°C; 210°C dec.
• Absorption Wavelength: λmax 428 nm; λmax 625 nm (2nd)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BP6825000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 22-36/37/38; R:36/37/38
• Safety Statements: 26; 9-26-36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: Dye Content ~90%
• Grade: certified by the Biological Stain Commission; indicator
• Compostion: , ~90%; Dye content, ~90%; Dye content, ≥90%
• Suitability: passes test for suitability as indicator; passes test for UV spectrum
• Empirical Formula (Hill Notation): C27H34N2O4S

DETAILS

MP Biomedicals - 05207275

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150516

C.I. 42040
Dye content: ~ 90%

Sigma Aldrich - B4014

Suitability
Certified for bacteriostatic potency. Tested as a bacteriostatic agent against a spore-former and two members of the colon-typhoid group.

Sigma Aldrich - B6756

包装
100 g in glass bottle