(4-methoxyphenyl)(phenyl)diazene

• ChemBase ID: 152331
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: COc1ccc(cc1)/N=N/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C13H12N2O/c1-16-13-9-7-12(8-10-13)15-14-11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: LGCRPKOHRIXSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)(phenyl)diazene
• IUPAC Traditional name: (4-methoxyphenyl)phenyldiazene
• Synonyms: 4-Phenylazoanisole; 4-Methoxyazobenzene; 对苯偶氮苯甲醚; 4-甲氧基偶氮苯

Database IDs

• CAS Number: 2396-60-3
• EC Number: 219-250-9
• MDL Number: MFCD00039804
• Beilstein Number: 958054
• PubChem SID: 162246476; 24883410
• PubChem CID: 16966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2214613
• LogD (pH = 7.4): 4.221468
• Log P: 4.2214684
• Molar Refractivity: 66.8402 cm^3
• Polarizability: 24.08596 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56 °C; 54-56°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; 97%
• Empirical Formula (Hill Notation): C13H12N2O

DETAILS

Sigma Aldrich - 64760

Packaging
5 g in glass bottle