1-[(E)-2-(4-methyl-2-nitrophenyl)diazen-1-yl]naphthalen-2-ol

• ChemBase ID: 104718
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: Cc1cc(c(cc1)/N=N/c1c2ccccc2ccc1O)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3
• InChIKey: ZLFVRXUOSPRRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-(4-methyl-2-nitrophenyl)diazen-1-yl]naphthalen-2-ol; 1-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(E)-2-(4-methyl-2-nitrophenyl)diazen-1-yl]naphthalen-2-ol; 1-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]naphthalen-2-ol
• Synonyms: Toluidine Red; 1-((4-Methyl-2-nitrophenyl)diazenyl)naphthalen-2-ol; C.I. 12120; Pigment Red 3; TOLUIDINE RED; 颜料红 3; 甲苯胺红

Database IDs

• CAS Number: 2425-85-6
• EC Number: 219-372-2
• MDL Number: MFCD00003910
• PubChem SID: 162091690; 24851937
• PubChem CID: 5798639
• Color Index Number: 12120

CALCULATED PROPERTIES

• Acid pKa: 11.077447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.5184555
• LogD (pH = 7.4): 5.518366
• Log P: 5.5184565
• Molar Refractivity: 90.1698 cm^3
• Polarizability: 33.29557 Å^3
• Polar Surface Area: 88.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C; 270-272 °C(lit.)
• Absorption Wavelength: λmax 398 nm; λmax 507 nm (2nd)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QK4247000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 95+%; Dye Content ~80%
• Grade: analytical standard
• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C17H13N3O3

DETAILS

MP Biomedicals - 02156941

Dye content: ~ 80%

Sigma Aldrich - 199753

Packaging
25 g in glass bottle