4-[2-(naphthalen-1-yl)diazen-1-yl]benzene-1,3-diamine

• ChemBase ID: 105002
• Molecular Formular: C16H14N4
• Molecular Mass: 262.30916
• Monoisotopic Mass: 262.12184647
• SMILES: Nc1cc(N)c(cc1)/N=N/c1c2ccccc2ccc1
• Canonical SMILES: Nc1ccc(c(c1)N)/N=N/c1cccc2c1cccc2
• InChI: InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2
• InChIKey: AHWMWMNEYBHQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(naphthalen-1-yl)diazen-1-yl]benzene-1,3-diamine
• IUPAC Traditional name: 4-[2-(naphthalen-1-yl)diazen-1-yl]benzene-1,3-diamine
• Synonyms: Solvent Brown 1; C.I. 11285; FAT BROWN RR; Fat Brown RR; 脂肪红 7B

Database IDs

• CAS Number: 6416-57-5
• EC Number: 229-127-1
• MDL Number: MFCD00009689
• PubChem SID: 162092082; 24854132
• PubChem CID: 62608
• Color Index Number: 11285

CALCULATED PROPERTIES

• Acid pKa: 18.057829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7052088
• LogD (pH = 7.4): 3.7106938
• Log P: 3.7107644
• Molar Refractivity: 86.228 cm^3
• Polarizability: 31.417746 Å^3
• Polar Surface Area: 76.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-158 °C(lit.)
• Absorption Wavelength: λmax 451 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ST2900000
• 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

• Purity: Dye Content ~95%
• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C16H14N4

DETAILS

MP Biomedicals - 02158035

Dye content: ~ 95%

Sigma Aldrich - 236039

包装
25 g in glass bottle