1-[2-(2H5)phenyldiazen-1-yl]naphthalen-2-ol

• ChemBase ID: 157124
• Molecular Formular: C16H12N2O
• Molecular Mass: 248.27928
• Monoisotopic Mass: 248.09496301
• SMILES: c1ccc(cc1)/N=N/c1c2ccccc2ccc1O
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccccc1)cccc2
• InChI: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H
• InChIKey: MRQIXHXHHPWVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(^2H₅)phenyldiazen-1-yl]naphthalen-2-ol; 1-[(E)-2-(^2H₅)phenyldiazen-1-yl]naphthalen-2-ol
• IUPAC Traditional name: 1-[2-(^2H₅)phenyldiazen-1-yl]naphthalen-2-ol; 1-[(E)-2-(^2H₅)phenyldiazen-1-yl]naphthalen-2-ol
• Synonyms: 1-Phenylazo-2-naphthol-d5; Sudan I-d5; 1-Phenylazo-2-naphthol-d5 solution; Sudan I-d5 solution; 1-(2-Phenyldiazenyl-d5)-2-naphthalenol; 1-9Phenyl-d5)azo-2-naphthol; C.I. Solvent Yellow 14-d5; Sudan Yellow-d5; 1-(2-Hydroxynaphthyl)azobenzene-d5; 1-(Phenylazo-d5)-2-hydroxynaphthalene; 1-(Phenylazo-d5)-2-naphthol; 1-(Benzeneazo-d5)-2-naphthol; Fast Oil Orange I-d5; Fast Orange-d5; Fat Orange 4A-d5; Fat Orange G-d5; Waxoline Yellow IP-d5; Sudan I-d5; 1-苯偶氮基-2-萘酚-d5; 苏丹 I-d5; 1-苯偶氮基-2-萘酚-d5 溶液; 苏丹 I-d5 溶液

Database IDs

• CAS Number: 752211-63-5
• EC Number: 200-835-2
• MDL Number: MFCD08273831
• PubChem SID: 162251261; 24860999; 24861002
• PubChem CID: 71312404

CALCULATED PROPERTIES

• Acid pKa: 11.835566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0650496
• LogD (pH = 7.4): 5.065035
• Log P: 5.065051
• Molar Refractivity: 78.8081 cm^3
• Polarizability: 29.771912 Å^3
• Polar Surface Area: 44.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Red Solid
• Melting Point: 131-133°C
• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+5

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 40-43-53-68
• Safety Statements: 16-36/37; 36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H317-H351
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Linear Formula: C6D5N=NC10H6OH

DETAILS

Toronto Research Chemicals - S688887

Labelled Sudan I. A food azo-dye, a liver and urinary bladder carcinogen for rodents and a potent contact allergen and sensitizer for humans. Genotoxic and carcinogenic.

REFERENCES

• Skog, K., et al.: Carcinogenesis, 14, 2027 (1993)
• Slob, W., et al.: Toxicol. Sci., 84, 167 (1993)
• ,, Slob, W; Food and Chemical Toxicology 2006, 44, 933