4-[(4-aminophenyl)methyl]aniline; 4-[4-carboxy-3-(ethoxycarbonyl)benzoyl]-2-(ethoxycarbonyl)benzoic acid

• ChemBase ID: 142112
• Molecular Formular: C34H32N2O9
• Molecular Mass: 612.62588
• Monoisotopic Mass: 612.21078061
• SMILES: CCOC(=O)c1cc(ccc1C(=O)O)C(=O)c1ccc(c(c1)C(=O)OCC)C(=O)O.c1cc(ccc1Cc1ccc(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1)Cc1ccc(cc1)N.CCOC(=O)c1cc(ccc1C(=O)O)C(=O)c1ccc(c(c1)C(=O)OCC)C(=O)O
• InChI: InChI=1S/C21H18O9.C13H14N2/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26);1-8H,9,14-15H2
• InChIKey: QXGBOTBZAQZGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)methyl]aniline; 4-[4-carboxy-3-(ethoxycarbonyl)benzoyl]-2-(ethoxycarbonyl)benzoic acid
• IUPAC Traditional name: 4,4'-diaminodiphenylmethane; 4-[4-carboxy-3-(ethoxycarbonyl)benzoyl]-2-(ethoxycarbonyl)benzoic acid
• Synonyms: 4,4′-Carbonylbis[2-(ethoxycarbonyl)benzoic acid], 4,4′-methylenedianiline salt 1:1; 4,4′-羰基二[2-(乙氧羰基)苯甲酸], 4,4′-亚甲基二苯胺盐 1:1

Database IDs

• CAS Number: 65701-06-6
• EC Number: 265-882-3
• MDL Number: MFCD08457635
• PubChem SID: 162236343; 24883496
• PubChem CID: 71310713

CALCULATED PROPERTIES

• Acid pKa: 2.4606435
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8789253
• LogD (pH = 7.4): -3.5254142
• Log P: 3.4683344
• Molar Refractivity: 104.6937 cm^3
• Polarizability: 39.3166 Å^3
• Polar Surface Area: 144.27 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 24 °C; 76 °F

Safety Information

• RTECS: CZ3088332
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1866
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 45-46-11-36/37/38-39/23/24/25
• Safety Statements: 53.1-45
• RID/ADR: UN 1866 3/PG 3
• Storage Temperature: -20°C

Product Information

• Compostion: 4,4′-Diaminodiphenylmethane, ~13%; ethyl alcohol, ~5%; N-methylpyrrolidinone, 33%
• Linear Formula: CO(C6H3(CO2)(CO2C2H5))2 . CH2(C6H4NH3)2

DETAILS

Sigma Aldrich - 646954

Packaging
1 L in glass bottle
250 mL in glass bottle