3-[(4-aminophenyl)methyl]aniline

• ChemBase ID: 140946
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1cc(cc(c1)N)Cc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H14N2/c14-12-6-4-10(5-7-12)8-11-2-1-3-13(15)9-11/h1-7,9H,8,14-15H2
• InChIKey: FGWQCROGAHMWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)methyl]aniline
• IUPAC Traditional name: 3-[(4-aminophenyl)methyl]aniline
• Synonyms: 3,4′-Diaminodiphenylmethane; 3,4′-二氨基二苯基甲烷

Database IDs

• CAS Number: 19430-83-2
• MDL Number: MFCD00014778
• PubChem SID: 162235183; 24884105
• PubChem CID: 146674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.313336
• LogD (pH = 7.4): 2.4059093
• Log P: 2.407188
• Molar Refractivity: 65.196 cm^3
• Polarizability: 24.012344 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: H2NC6H4CH2C6H4NH2

DETAILS

Sigma Aldrich - 655449

Packaging
1, 5 g in glass bottle