azido[(4-methoxyphenyl)methoxy]methanone

• ChemBase ID: 146757
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: COc1ccc(cc1)COC(=O)N=[N+]=[N-]
• Canonical SMILES: COc1ccc(cc1)COC(=O)N=[N+]=[N-]
• InChI: InChI=1S/C9H9N3O3/c1-14-8-4-2-7(3-5-8)6-15-9(13)11-12-10/h2-5H,6H2,1H3
• InChIKey: NQBRFIXRZDTIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azido[(4-methoxyphenyl)methoxy]methanone
• IUPAC Traditional name: azido[(4-methoxyphenyl)methoxy]methanone
• Synonyms: 4-Methoxybenzyl azidoformate; 4-Methoxybenzyloxycarbonyl azide; 4-甲氧基苄基叠氮甲酸酯; 4-甲氧基苄氧基羰酰叠氮物

Database IDs

• CAS Number: 25474-85-5
• EC Number: 247-017-1
• MDL Number: MFCD00001988
• PubChem SID: 162240949; 24849264
• PubChem CID: 117521

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6866436
• LogD (pH = 7.4): 1.6866436
• Log P: 1.8006892
• Molar Refractivity: 51.7224 cm^3
• Polarizability: 19.628208 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 5-20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H312-H332
• GHS Precautionary statements: P220-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1479 5.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: N3CO2CH2C6H4OCH3

DETAILS

Sigma Aldrich - 152854

Packaging
5 g in glass bottle