hydrate quinolin-1-ium-1-olate

• ChemBase ID: 147225
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1ccc2c(c1)ccc[n+]2[O-].O
• Canonical SMILES: [O-][n+]1cccc2c1cccc2.O
• InChI: InChI=1S/C9H7NO.H2O/c11-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H;1H2
• InChIKey: CUSWDTBBCIXCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate quinolin-1-ium-1-olate
• IUPAC Traditional name: quinoline-1-oxide hydrate
• Synonyms: Quinoline N-oxide hydrate; 喹啉-N-氧化物 水合物; N-氧化喹啉水合物

Database IDs

• CAS Number: 64201-64-5
• EC Number: 216-560-6
• MDL Number: MFCD00149472
• Beilstein Number: 5989589
• PubChem SID: 24847482; 162241416
• PubChem CID: 152363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0273547
• LogD (pH = 7.4): 1.031824
• Log P: 1.0318813
• Molar Refractivity: 43.5411 cm^3
• Polarizability: 17.44765 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-55 °C(lit.); ca 50°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Hygroscopic
• RTECS: VC2340000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 97% (dry wt.), water ca 20%
• Empirical Formula (Hill Notation): C9H7NO · xH2O

DETAILS

Sigma Aldrich - 122327

Packaging
5, 25, 100 g in glass bottle