(3-chloro-2-hydroxypropyl)trimethylazanium chloride

• ChemBase ID: 151368
• Molecular Formular: C6H15Cl2NO
• Molecular Mass: 188.0954
• Monoisotopic Mass: 187.05306947
• SMILES: C[N+](C)(C)CC(CCl)O.[Cl-]
• Canonical SMILES: ClCC(C[N+](C)(C)C)O.[Cl-]
• InChI: InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: CSPHGSFZFWKVDL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-hydroxypropyl)trimethylazanium chloride
• IUPAC Traditional name: (3-chloro-2-hydroxypropyl)trimethylazanium chloride
• Synonyms: (3-Chloro-2-hydroxypropyl)trimethylammonium chloride solution; 3-Chloro-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride; (3-氯-2-羟丙基)三甲基氯化铵 溶液

Database IDs

• CAS Number: 3327-22-8
• EC Number: 222-048-3
• MDL Number: MFCD00055655
• Beilstein Number: 6576172
• PubChem SID: 24861561; 162245522; 24854957
• PubChem CID: 18732

CALCULATED PROPERTIES

• Acid pKa: 12.617629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.9380116
• LogD (pH = 7.4): -3.9379623
• Log P: -3.9380124
• Molar Refractivity: 51.2075 cm^3
• Polarizability: 15.710142 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F; 235.4 °F
• Density: 1.154 g/mL at 25 °C
• Refractive Index: n20/D 1.453; n20/D 1.4541

Safety Information

• RTECS: BP5275400
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 40-52/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351-H412
• GHS Precautionary statements: P261-P273-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%
• Concentration: ~65% in H2O (T); 60 wt. % in H2O
• Grade: purum
• Linear Formula: ClCH2CH(OH)CH2N(Cl)(CH3)3

DETAILS

Sigma Aldrich - 348287

Packaging
1 L in poly bottle

Sigma Aldrich - 24888

Other Notes
Reagent for the cationization of cellulose, starch and related compounds1,2