4-{[4-(dimethylamino)phenyl]imino}-1,4-dihydronaphthalen-1-one

• ChemBase ID: 104185
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: CN(C)c1ccc(cc1)/N=C/1\C=CC(=O)c2c1cccc2
• Canonical SMILES: CN(c1ccc(cc1)/N=C/1\C=CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H16N2O/c1-20(2)14-9-7-13(8-10-14)19-17-11-12-18(21)16-6-4-3-5-15(16)17/h3-12H,1-2H3
• InChIKey: VRZJGENLTNRAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl]imino}-1,4-dihydronaphthalen-1-one
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl]imino}naphthalen-1-one
• Synonyms: C.I. 49700; INDOPHENOL BLUE; Indophenol Blue

Database IDs

• CAS Number: 132-31-0
• EC Number: 205-056-1
• MDL Number: MFCD00041739
• Beilstein Number: 2379761
• PubChem SID: 162091500; 24859872
• PubChem CID: 67235
• Color Index Number: 49700

CALCULATED PROPERTIES

• Acid pKa: 15.245712
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7429872
• LogD (pH = 7.4): 3.7638478
• Log P: 3.7641203
• Molar Refractivity: 89.3574 cm^3
• Polarizability: 31.908957 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170 °C(lit.)
• Absorption Wavelength: λmax 606 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PRACTICAL
• Compostion: Dye content, 60%
• Empirical Formula (Hill Notation): C18H16N2O

DETAILS

MP Biomedicals - 02155033

(C.I. 49700) Practical Grade Indophenol blue content is approx. 60%; remainder is the methyl derivative and/or related dyes.

Sigma Aldrich - 330574

Packaging
1, 5 g in glass bottle