Vat Blue 4

• CAS: 81-77-6
• Catalog Number: ACM81776
• Category: Vat Dyes
• Molecular Weight: 442.4g/mol
• Molecular Formula: C28H14N2O4
• Description: Vat blue 4 appears as blue needles with a metallic luster or fine fluffy deep blue powder. (NTP, 1992);DryPowder, WetSolid; OtherSolid, Liquid
• IUPAC Name: 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
• Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O
• InChI: InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H
• InChI Key: UHOKSCJSTAHBSO-UHFFFAOYSA-N
• Melting Point: 470-500°C
• Flash Point: 253.9°C
• Density: 1.487 g/cm³
• Solubility: water, 3.242e-005 mg/L @ 25 °C (est)
• Appearance: Blue needles with a metallic lustre
• Application: Vat Blue 4 is a versatile blue pigment with a unique metallic luster, functioning as both a dye and a pigment. It consists of two anthraquinone nuclei linked through two -NH groups. As a pigment, it is an insoluble solid dispersed directly into a medium. As a dye, it undergoes reduction to a base-soluble hydroquinone form and is then reoxidized onto a substrate. The compound is characterized by its red light blue hue and demonstrates solubility in specific solvents like o-chlorophenol and quinoline when heated, while remaining insoluble in others such as acetic acid and ethanol. In strong sulfuric acid, it initially appears brown, but upon dilution, it transitions to a blue precipitate. In alkaline conditions, it shows a blue color, whereas in acidic solutions, it exhibits a red-toned blue. Vat Blue 4 shares the same chemical structure as C.I. Pigment Blue 60.
• Assay: 0.95
• Color/Form: BLUE POWDER;BLUE NEEDLES
• Complexity: 857
• Covalently-Bonded Unit Count: 1
• EC Number: 201-375-5
• Exact Mass: 442.095357g/mol
• Formal Charge: 0
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Heavy Atom Count: 34
• MDL Number: MFCD00046964
• Monoisotopic Mass: 442.095357g/mol
• NSC Number: 652900;47739
• Other Experimental: DECOMPOSES @ 470-500 °C
• Packaging: 25 kg
• Refractive Index: 1.746
• Rotatable Bond Count: 0
• Stability: Incompatible with strong oxidizing agents.
• Storage Conditions: Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
• UNII: R68OT0N83K
• XLogP3: 4.9

Custom Q&A

What is the PubChem CID for Vat Blue 4?

PubChem CID is 6690.

What is the molecular formula of Vat Blue 4?

The molecular formula is C28H14N2O4.

What is the molecular weight of Vat Blue 4?

The molecular weight is 442.4 g/mol.

When was Vat Blue 4 created?

It was created on March 26, 2005.

When was Vat Blue 4 last modified?

It was last modified on December 23, 2023.

What is the IUPAC Name of Vat Blue 4?

The IUPAC Name is 2,17-diazaheptacyclo[16.12.0.0 3,16 .0 4,13 .0 6,11 .0 19,28 .0 21,26 ]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone.

What is the InChI of Vat Blue 4?

The InChI is InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H.

What is the InChIKey of Vat Blue 4?

The InChIKey is UHOKSCJSTAHBSO-UHFFFAOYSA-N.

What is the Canonical SMILES of Vat Blue 4?

The Canonical SMILES is C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O.

What other identifiers are associated with Vat Blue 4?

Other identifiers include CAS number 81-77-6, European Community (EC) number 201-375-5, UNII R68OT0N83K, and ChEMBL ID CHEMBL337140.