5-methoxy-2,1,3-benzoxadiazole

• ChemBase ID: 90777
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: o1nc2ccc(cc2n1)OC
• Canonical SMILES: COc1ccc2c(c1)non2
• InChI: InChI=1S/C7H6N2O2/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3
• InChIKey: VQKJLIJNBRMZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-methoxy-2,1,3-benzoxadiazole
• Synonyms: 5-Methoxybenzofurazan; 5-Methoxybenzofurazan; 5-甲氧基苯并呋喃

Database IDs

• CAS Number: 4413-48-3
• MDL Number: MFCD00068055
• PubChem SID: 162077508; 24884250
• PubChem CID: 138228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1655972
• LogD (pH = 7.4): 1.1655972
• Log P: 1.1655972
• Molar Refractivity: 38.598 cm^3
• Polarizability: 15.488594 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6N2O2

DETAILS

Sigma Aldrich - 656925

Packaging
1 g in glass bottle