aniline; benzene-1,2-dicarboxylic acid

• ChemBase ID: 158158
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1ccc(cc1)N.c1ccc(c(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)O.Nc1ccccc1
• InChI: InChI=1S/C8H6O4.C6H7N/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-6-4-2-1-3-5-6/h1-4H,(H,9,10)(H,11,12);1-5H,7H2
• InChIKey: QGPZXNSBZMHHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: aniline; benzene-1,2-dicarboxylic acid
• IUPAC Traditional name: aniline; phthalic acid
• Synonyms: Phthalic acid Aniline salt; Aniline phthalate solution; 邻苯二甲酸苯胺盐; 苯胺邻苯二甲酸酯 溶液

Database IDs

• CAS Number: 50930-79-5
• MDL Number: MFCD00042034
• Beilstein Number: 3777765
• PubChem SID: 24846194; 162252294
• PubChem CID: 170940

CALCULATED PROPERTIES

• Acid pKa: 2.9412112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.533879
• LogD (pH = 7.4): -4.100739
• Log P: 1.2884116
• Molar Refractivity: 40.5704 cm^3
• Polarizability: 15.08417 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °F; 40 °C
• Density: 0.857 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1120
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-37/38-40-41-43-48/23/24/25-68
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H317-H318-H335-H336-H341-H351-H372
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P314
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1120 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~0.1 M in butanol/water
• Grade: for TLC derivatization
• Suitability: corresponds for TLC
• Empirical Formula (Hill Notation): C14H13NO4

DETAILS

Sigma Aldrich - 08545

General description
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