2-methyl-4-phenylaniline

• ChemBase ID: 77567
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: Nc1ccc(cc1C)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1C)c1ccccc1
• InChI: InChI=1S/C13H13N/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h2-9H,14H2,1H3
• InChIKey: WAFBISYQIGCOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenylaniline
• IUPAC Traditional name: 2-methyl-4-phenylaniline
• Synonyms: 4-Amino-3-methylbiphenyl; 6-[[4-(Aminomethyl)phenyl]methoxy]-1H-purin-2-amine; O6-[4-(Aminomethyl)benzyl]guanine

Database IDs

• CAS Number: 63019-98-7; 674799-96-3
• MDL Number: MFCD00269889
• PubChem SID: 162042439
• PubChem CID: 44304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.287378
• LogD (pH = 7.4): 3.3047407
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.355833 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: >240°C(dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - A614425

A cross linker.

REFERENCES

• Keppler, A., et al.: Nature Biotechnology, 21, 86 (2003)