2-tert-butyl-5-methyl-1,2-oxazol-2-ium perchlorate

• ChemBase ID: 131582
• Molecular Formular: C8H14ClNO5
• Molecular Mass: 239.65346
• Monoisotopic Mass: 239.05605023
• SMILES: Cc1cc[n+](o1)C(C)(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1cc[n+](o1)C(C)(C)C
• InChI: InChI=1S/C8H14NO.ClHO4/c1-7-5-6-9(10-7)8(2,3)4;2-1(3,4)5/h5-6H,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: MPSXGPCFLAGJOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-methyl-1,2-oxazol-2-ium perchlorate
• IUPAC Traditional name: 2-tert-butyl-5-methyl-1,2-oxazol-2-ium perchlorate
• Synonyms: Dideuteromethylenechloride; Methylene chloride-d2; Dichloromethane-d2; 2-tert-Butyl-5-methylisoxazolium perchlorate; Woodward’s Reagent L; Woodward’s reagent L; 二氯甲烷-d2; 2-叔丁基-5-甲基异噁唑 高氯酸盐; 伍德沃德试剂 L; 伍德沃德试剂 L

Database IDs

• CAS Number: 1665-00-5; 10513-45-8
• EC Number: 234-048-0
• MDL Number: MFCD00011960; MFCD00000882
• Beilstein Number: 1733318
• PubChem SID: 162225860
• PubChem CID: 151520

CALCULATED PROPERTIES

• Acid pKa: 16.903023
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7132742
• LogD (pH = 7.4): -1.7132742
• Log P: -1.7132742
• Molar Refractivity: 63.76 cm^3
• Polarizability: 15.622278 Å^3
• Polar Surface Area: 17.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119.5-122 °C(lit.)
• Boiling Point: 40 °C(lit.)
• Density: 1.362 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Oxidising (O); Irritant (Xi); Harmful (Xn)
• UN Number: 1479; 1593
• German water hazard class: 2; 3
• Hazard Class: 5.1; 6.1
• Packing Group: 2; 3
• Risk Statements: 40; 8-36/37/38
• Safety Statements: 16-17-26-36; 23-24/25-36/37
• GHS Pictograms: GHS03; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H272-H315-H319-H335; H351
• GHS Precautionary statements: P220-P261-P305 + P351 + P338; P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1479 5.1/PG 2; UN 1593 6.1/PG 3

Product Information

• Purity: 97%
• Packaging: pkg of 10 0.5-mL ampules
• Mol. Weight: mol wt 86.95
• Empirical Formula (Hill Notation): C8H14ClNO5