3-methyl-2-[3-(3-methyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide

• ChemBase ID: 158534
• Molecular Formular: C19H17IN2O2
• Molecular Mass: 432.25495
• Monoisotopic Mass: 432.03347579
• SMILES: C[n+]1c2ccccc2oc1/C=C/C=c\1/n(c2ccccc2o1)C.[I-]
• Canonical SMILES: Cn1/c(=C/C=C/c2oc3c([n+]2C)cccc3)/oc2c1cccc2.[I-]
• InChI: InChI=1S/C19H17N2O2.HI/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;/h3-13H,1-2H3;1H/q+1;/p-1
• InChIKey: PXGXZGVGEDLSMW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[3-(3-methyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-methyl-2-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• Synonyms: 3-Methyl-2-(3-[3-methyl-2(3H)-benzoxazolylidene]-1-propenyl)-benzoxazolium iodide; 3-Methyl-2-[3-(3-methyl-2(3H)-benzoxazolylidene)-1-propenyl]benzoxazolium iodide; 3,3′-Dimethyloxacarbocyanine iodide

Database IDs

• CAS Number: 14134-79-3
• EC Number: 237-987-4
• MDL Number: MFCD00079107
• PubChem SID: 162252670; 24859277
• PubChem CID: 5488994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.008301167
• LogD (pH = 7.4): 0.008301168
• Log P: 0.008301168
• Molar Refractivity: 111.7719 cm^3
• Polarizability: 35.356533 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 °C (dec.)(lit.)
• Absorption Wavelength: λmax 482 nm

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: 98%
• Empirical Formula (Hill Notation): C19H17IN2O2