trimethyl[(4-nitrophenyl)methyl]azanium chloride

• ChemBase ID: 137512
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C[N+](C)(C)Cc1ccc(cc1)[N+](=O)[O-].[Cl-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C10H15N2O2.ClH/c1-12(2,3)8-9-4-6-10(7-5-9)11(13)14;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: SBPSWIPEYIVRNF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[(4-nitrophenyl)methyl]azanium chloride
• IUPAC Traditional name: trimethyl[(4-nitrophenyl)methyl]azanium chloride
• Synonyms: (4-Nitrobenzyl)trimethylammonium chloride; (4-硝基苄基)三甲基氯化铵

Database IDs

• CAS Number: 5350-96-9
• MDL Number: MFCD00012104
• PubChem SID: 24857672; 162231774
• PubChem CID: 16211872

CALCULATED PROPERTIES

• Acid pKa: 15.76655
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.30771
• LogD (pH = 7.4): -2.30771
• Log P: -2.30771
• Molar Refractivity: 67.839 cm^3
• Polarizability: 21.005577 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: O2NC6H4CH2N(CH3)3Cl