benzyl(2-hydroxyethyl)dimethylazanium chloride

• ChemBase ID: 152381
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: C[N+](C)(CCO)Cc1ccccc1.[Cl-]
• Canonical SMILES: OCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C11H18NO.ClH/c1-12(2,8-9-13)10-11-6-4-3-5-7-11;/h3-7,13H,8-10H2,1-2H3;1H/q+1;/p-1
• InChIKey: NUPDFKWZQURWCC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(2-hydroxyethyl)dimethylazanium chloride
• IUPAC Traditional name: benzyl(2-hydroxyethyl)dimethylazanium chloride
• Synonyms: Benzyl(2-hydroxyethyl)dimethylammonium chloride; Benzyldimethyl(2-hydroxyethyl)ammonium chloride; 苄基(2-羟乙基)二甲基氯化铵; 苄基二甲基(2-羟乙基)氯化铵

Database IDs

• CAS Number: 7221-40-1
• EC Number: 230-619-3
• MDL Number: MFCD00040547
• Beilstein Number: 6896989
• PubChem SID: 162246526; 24848131
• PubChem CID: 3014549

CALCULATED PROPERTIES

• Acid pKa: 13.967863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.937796
• LogD (pH = 7.4): -2.9377937
• Log P: -2.937796
• Molar Refractivity: 66.8066 cm^3
• Polarizability: 21.622942 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °C

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: ≥97.0% (AT)
• Linear Formula: C6H5CH2N(Cl)(CH3)2CH2CH2OH

DETAILS

Sigma Aldrich - 13410

Packaging
25 g in glass bottle