4-[(4-aminophenyl)methyl]-N-methylaniline

• ChemBase ID: 140187
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: CNc1ccc(cc1)Cc1ccc(cc1)N
• Canonical SMILES: CNc1ccc(cc1)Cc1ccc(cc1)N
• InChI: InChI=1S/C14H16N2/c1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h2-9,16H,10,15H2,1H3
• InChIKey: DEAOXXGXJLMFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)methyl]-N-methylaniline
• IUPAC Traditional name: 4-[(4-aminophenyl)methyl]-N-methylaniline
• Synonyms: N-Methyl-4,4′-methylenedianiline; N-甲基-4,4′-甲撑二苯胺

Database IDs

• CAS Number: 26628-67-1
• MDL Number: MFCD00192304
• PubChem SID: 162234431; 24866456
• PubChem CID: 33559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5780797
• LogD (pH = 7.4): 2.7070963
• Log P: 2.708892
• Molar Refractivity: 70.6894 cm^3
• Polarizability: 25.857716 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63 °C(lit.)

Safety Information

• RTECS: BY5700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: CH3NHC6H4CH2C6H4NH2

DETAILS

Sigma Aldrich - 422827

Packaging
1 g in glass bottle