tetramethylazanium 2-carboxybenzoate

• ChemBase ID: 146020
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C[N+](C)(C)C.c1ccc(c(c1)C(=O)O)C(=O)[O-]
• Canonical SMILES: C[N+](C)(C)C.OC(=O)c1ccccc1C(=O)[O-]
• InChI: InChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1
• InChIKey: KQTFRASJMFIJPC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylazanium 2-carboxybenzoate
• IUPAC Traditional name: tetramethylammonium hydrogen phthalate
• Synonyms: Phthalic acid mono(tetramethylammonium)salt; Tetramethylammonium phthalate monobasic; Tetramethylammonium hydrogenphthalate; Tetramethylammonium hydrogen phthalate; 四甲基铵邻苯二甲酸盐 一元; 邻苯二甲酸单(四甲基铵)盐; 四甲基邻苯二甲酸氢铵

Database IDs

• CAS Number: 79723-02-7
• EC Number: 416-900-5
• MDL Number: MFCD00216634
• Beilstein Number: 4621101
• PubChem SID: 24867444; 162240220
• PubChem CID: 12892904

CALCULATED PROPERTIES

• Acid pKa: 2.9412112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.533879
• LogD (pH = 7.4): -4.100739
• Log P: 1.2884116
• Molar Refractivity: 51.4075 cm^3
• Polarizability: 14.991259 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 148-150 °C(lit.); 148-150°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-48/22-50
• Safety Statements: 25-36-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H373-H400
• GHS Precautionary statements: P260-P273-P301+P310-P321-P405-P501A; P273-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥99.99%; 99+%
• Linear Formula: (CH3)4N[O2CC6H4-2-(CO2H)]

DETAILS

Sigma Aldrich - 438324

Packaging
25 g in poly bottle