1-azido-4-methoxybenzene

• ChemBase ID: 143128
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: COc1ccc(cc1)N=[N+]=[N-]
• Canonical SMILES: COc1ccc(cc1)N=[N+]=[N-]
• InChI: InChI=1S/C7H7N3O/c1-11-7-4-2-6(3-5-7)9-10-8/h2-5H,1H3
• InChIKey: PPKDSHDYUBDVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-methoxybenzene
• IUPAC Traditional name: 1-azido-4-methoxybenzene
• Synonyms: 1-Azido-4-methoxybenzene solution; 4-Methoxyphenyl azide solution; 4-Azidoanisole solution; 1-azido-4-methoxybenzene; 4-叠氮苯甲醚 溶液; 1-叠氮-4-茴香醚 溶液; 4-甲氧苯基叠氮化物 溶液

Database IDs

• CAS Number: 2101-87-3
• MDL Number: MFCD00869579
• Beilstein Number: 3609304
• PubChem SID: 162237350
• PubChem CID: 75004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1218984
• LogD (pH = 7.4): 2.1218984
• Log P: 2.235944
• Molar Refractivity: 42.8088 cm^3
• Polarizability: 15.088971 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -22 °F; -30 °C
• Hydrophobicity(logP): 2.64

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 11-38-43
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H317
• GHS Precautionary statements: P210-P280
• Storage Temperature: -20°C

Product Information

• Purity: ≥90.0% (HPLC); 95%
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H7N3O

DETAILS

Sigma Aldrich - 727431

Packaging
10, 50 mL in glass bottle