3-hexyl-2-methyl-1,3-benzoxazol-3-ium iodide

• ChemBase ID: 134812
• Molecular Formular: C14H20INO
• Molecular Mass: 345.21917
• Monoisotopic Mass: 345.05896227
• SMILES: CCCCCC[n+]1c(oc2c1cccc2)C.[I-]
• Canonical SMILES: CCCCCC[n+]1c(C)oc2c1cccc2.[I-]
• InChI: InChI=1S/C14H20NO.HI/c1-3-4-5-8-11-15-12(2)16-14-10-7-6-9-13(14)15;/h6-7,9-10H,3-5,8,11H2,1-2H3;1H/q+1;/p-1
• InChIKey: JODPCJBSBVRLEF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-2-methyl-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-hexyl-2-methyl-1,3-benzoxazol-3-ium iodide
• Synonyms: 1-Hexyl-2-methylbenzoxazolium iodide

Database IDs

• CAS Number: 54443-90-2
• MDL Number: MFCD06798060
• PubChem SID: 24881559; 162229088
• PubChem CID: 108593

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.7327146
• LogD (pH = 7.4): -0.7327146
• Log P: -0.7327146
• Molar Refractivity: 76.1978 cm^3
• Polarizability: 26.869576 Å^3
• Polar Surface Area: 17.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °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

• Empirical Formula (Hill Notation): C14H20INO