[(4-ethenylphenyl)methyl]trimethylazanium chloride

• ChemBase ID: 145395
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C.[Cl-]
• Canonical SMILES: C=Cc1ccc(cc1)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C12H18N.ClH/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;/h5-9H,1,10H2,2-4H3;1H/q+1;/p-1
• InChIKey: TVXNKQRAZONMHJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethenylphenyl)methyl]trimethylazanium chloride
• IUPAC Traditional name: [(4-ethenylphenyl)methyl]trimethylazanium chloride
• Synonyms: (ar-Vinylbenzyl)trimethylammonium chloride; (Vinylbenzyl)trimethylammonium chloride; N,N,N-三甲基乙烯基苯甲氯化铵; 苄乙基三甲基氯化铵

Database IDs

• CAS Number: 26616-35-3
• EC Number: 247-850-0
• MDL Number: MFCD00080690
• Beilstein Number: 3730835
• PubChem SID: 162239601; 24869493
• PubChem CID: 198058

CALCULATED PROPERTIES

• Acid pKa: 18.083172
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.5109919
• LogD (pH = 7.4): -1.5109919
• Log P: -1.5109919
• Molar Refractivity: 70.2006 cm^3
• Polarizability: 22.744137 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)

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: ≥98.0% (AT); 99%
• Grade: purum
• Linear Formula: H2C=CHC6H4CH2N(CH3)3Cl

DETAILS

Sigma Aldrich - 458694

Other Notes
Contains a mixture of 3-vinyl isomers and 4-vinyl isomers
Packaging
100 g in poly bottle
250 g in glass bottle