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

• ChemBase ID: 149560
• Molecular Formular: C10H12INO
• Molecular Mass: 289.11285
• Monoisotopic Mass: 288.99636201
• SMILES: CC[n+]1c(oc2c1cccc2)C.[I-]
• Canonical SMILES: CC[n+]1c(C)oc2c1cccc2.[I-]
• InChI: InChI=1S/C10H12NO.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: UZWYLWSUBQEUMC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide
• Synonyms: 3-Ethyl-2-methylbenzoxazolium iodide; 3-ethyl-2-methylbenzoxazolium iodide; 3-乙基-2-甲基苯并噁唑碘化物 95%

Database IDs

• CAS Number: 5260-37-7
• EC Number: 226-068-3
• MDL Number: MFCD00044141
• PubChem SID: 24863483; 162243725
• PubChem CID: 21331

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.588943
• LogD (pH = 7.4): -2.588943
• Log P: -2.588943
• Molar Refractivity: 57.8708 cm^3
• Polarizability: 19.48273 Å^3
• Polar Surface Area: 17.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C dec.; 197 °C (dec.)(lit.)

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• RTECS: DM5285000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C10H12INO

DETAILS

Sigma Aldrich - 376981

Packaging
5 g in glass bottle