4-[2-(4-aminophenyl)ethyl]aniline

• ChemBase ID: 52960
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: C(c1ccc(cc1)N)Cc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)CCc1ccc(cc1)N
• InChI: InChI=1S/C14H16N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,1-2,15-16H2
• InChIKey: UHNUHZHQLCGZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-aminophenyl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(4-aminophenyl)ethyl]aniline
• Synonyms: 4,4'-Diaminobibenzyl; 4,4′-Diaminobibenzyl; 4,4′-Ethylenedianiline; α,α′-Bi-p-toluidine; α,α′-二对甲苯胺; 二氨基联苄; 4,4′-二氨基联苄

Database IDs

• CAS Number: 621-95-4
• EC Number: 210-716-7
• MDL Number: MFCD00007923
• Beilstein Number: 394999
• PubChem SID: 24859697; 162057723
• PubChem CID: 12138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7017639
• LogD (pH = 7.4): 2.849647
• Log P: 2.8517566
• Molar Refractivity: 69.797 cm^3
• Polarizability: 25.779047 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: BY0200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• 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: ≥95% (NT); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C14H16N2

DETAILS

Sigma Aldrich - 32784

Packaging
10 g in glass bottle