1-azido-3-methoxybenzene

• ChemBase ID: 143482
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: COc1cccc(c1)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1cccc(c1)OC
• InChI: InChI=1S/C7H7N3O/c1-11-7-4-2-3-6(5-7)9-10-8/h2-5H,1H3
• InChIKey: HVKZQLYQRLHTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-3-methoxybenzene
• IUPAC Traditional name: 1-azido-3-methoxybenzene
• Synonyms: 1-Azido-3-methoxybenzene solution; 3-Methoxyphenyl azide solution; 3-Azidoanisole solution

Database IDs

• CAS Number: 3866-16-8
• MDL Number: MFCD17677175
• Beilstein Number: 2090296
• PubChem SID: 162237701
• PubChem CID: 542844

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: 15.089963 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 11-38-48/23/24/25
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H372
• GHS Precautionary statements: P210-P305 + P351 + P338-P314
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Concentration: 0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H7N3O

DETAILS

Sigma Aldrich - 778729

Packaging
10, 50 mL in glass bottle