trimethyl(oxiran-2-ylmethyl)azanium chloride

• ChemBase ID: 136934
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: C[N+](C)(C)CC1CO1.[Cl-]
• Canonical SMILES: C[N+](CC1OC1)(C)C.[Cl-]
• InChI: InChI=1S/C6H14NO.ClH/c1-7(2,3)4-6-5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: PUVAFTRIIUSGLK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(oxiran-2-ylmethyl)azanium chloride
• IUPAC Traditional name: trimethyl(oxiran-2-ylmethyl)azanium chloride
• Synonyms: (2,3-Epoxypropyl)trimethylammonium chloride; Glycidyltrimethylammonium chloride; 2,3-环氧丙基三甲基氯化铵; 氯化缩水甘油三甲基铵

Database IDs

• CAS Number: 3033-77-0
• EC Number: 221-221-0
• MDL Number: MFCD00011940
• Beilstein Number: 3914931
• PubChem SID: 24873327; 162231201
• PubChem CID: 18205

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.1309004
• LogD (pH = 7.4): -4.1309004
• Log P: -4.1309004
• Molar Refractivity: 44.6464 cm^3
• Polarizability: 13.207539 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 170 °C; 338 °F
• Density: 1.13 g/mL at 20 °C(lit.)

Safety Information

• RTECS: BQ3480000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-21/22-41-43-48/22; 45-60-20/21/22-41-43-48/22-52/53-68
• Safety Statements: 53.1-14-26-36/37/39-45; 53-26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H317-H318-H341-H350-H361f-H373-H412
• GHS Precautionary statements: P201-P273-P280-P301 + P310-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (calc. based on dry substance, AT); 70%
• Grade: technical; technical grade
• Impurities: 20-25% water; 2-4% chlorohydrin
• Empirical Formula (Hill Notation): C6H14ClNO

DETAILS

Sigma Aldrich - 50053

Caution
hydrolysis on storage (approx. 3.5%/month at 20°C)
Packaging
50, 250 mL in glass bottle