6-chloro-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 149203
• Molecular Formular: C6H3ClN2O2
• Molecular Mass: 170.55322
• Monoisotopic Mass: 169.98830503
• SMILES: c1cc2c(cc1Cl)[n+](on2)[O-]
• Canonical SMILES: [O-][n+]1onc2c1cc(Cl)cc2
• InChI: InChI=1S/C6H3ClN2O2/c7-4-1-2-5-6(3-4)9(10)11-8-5/h1-3H
• InChIKey: CVHOKJCSOAHYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 6-chloro-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-Chlorobenzofurazan 3-oxide; 5-氯苯并呋咱 3-氧化物

Database IDs

• CAS Number: 39060-31-6
• MDL Number: MFCD00179587
• PubChem SID: 162243371; 24864375
• PubChem CID: 289474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5994
• LogD (pH = 7.4): 1.5994
• Log P: 1.5994
• Molar Refractivity: 60.24 cm^3
• Polarizability: 15.401349 Å^3
• Polar Surface Area: 51.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H3ClN2O2

DETAILS

Sigma Aldrich - 391395

Packaging
5 g in glass bottle