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

• ChemBase ID: 82771
• Molecular Formular: C6H3ClN2O2
• Molecular Mass: 170.55322
• Monoisotopic Mass: 169.98830503
• SMILES: [n+]1(c2c(no1)cc(cc2)Cl)[O-]
• Canonical SMILES: Clc1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C6H3ClN2O2/c7-4-1-2-6-5(3-4)8-11-9(6)10/h1-3H
• InChIKey: DHPQXIQZZCNOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17348-69-5
• MDL Number: MFCD00068063
• PubChem SID: 162069890
• PubChem CID: 140222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7678
• LogD (pH = 7.4): 0.7678
• Log P: 0.7678
• Molar Refractivity: 60.7421 cm^3
• Polarizability: 15.401078 Å^3
• Polar Surface Area: 52.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%