4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline; acetic acid

• ChemBase ID: 131213
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: CC(=O)O.c1cc(ccc1/C(=C\1/C=CC(=N)C=C1)/c1ccc(cc1)N)N
• Canonical SMILES: N=C1C=C/C(=C(\c2ccc(cc2)N)/c2ccc(cc2)N)/C=C1.CC(=O)O
• InChI: InChI=1S/C19H17N3.C2H4O2/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;1-2(3)4/h1-12,20H,21-22H2;1H3,(H,3,4)
• InChIKey: YIXIVOYGLPFDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline; acetic acid
• IUPAC Traditional name: acetic acid; pararosaniline
• Synonyms: Magenta™ O; Pararosaniline acetate; Basic Parafuchsin; Basic Red 9; 碱性副品红; 碱性红 9; 乙酸副品红

Database IDs

• CAS Number: 6035-94-5
• EC Number: 227-918-6
• MDL Number: MFCD00012570
• PubChem SID: 162225491; 24852923
• PubChem CID: 111137
• Color Index Number: 42500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.23700853
• LogD (pH = 7.4): 1.4144574
• Log P: 2.8143616
• Molar Refractivity: 115.9541 cm^3
• Polarizability: 34.50045 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 °C (dec.)(lit.)
• Absorption Wavelength: λmax 545 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C19H17N3 · C2H4O2

DETAILS

Sigma Aldrich - P4896

Other Notes
本品为纯净物，是常称作碱性品红的混合物的主要成分。
法律信息
Magenta 商标 Magenta Corp.

Sigma Aldrich - 215945

Other Notes
This is the pure, principal component of mixtures commonly referred to as Basic Fuchsin.
Packaging
5, 25 g in glass bottle
Legal Information
Magenta is a trademark of Magenta Corp.