2-methyl-4-phenylaniline hydrochloride

• ChemBase ID: 160268
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: c1(c(ccc(c1)c1ccccc1)N)C.Cl
• Canonical SMILES: Nc1ccc(cc1C)c1ccccc1.Cl
• InChI: InChI=1S/C13H13N.ClH/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11;/h2-9H,14H2,1H3;1H
• InChIKey: XMPYXYUWGANKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenylaniline hydrochloride
• IUPAC Traditional name: 2-methyl-4-phenylaniline hydrochloride
• Synonyms: 2-Methyl-4-phenylaniline-d5; 4-Amino-3-methylbiphenyl-d5; 4-Phenyl-2-methylaniline-d5; 4-Amino-3-methylbiphenyl-2',3',4',5',6'-d5; 3-methyl-1,1'-biphenyl-4-amine hydrochloride

Database IDs

• CAS Number: 1020718-97-1
• MDL Number: MFCD04039394
• PubChem SID: 162254403
• PubChem CID: 14068986

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: Acetone; Benzene; Dichloromethane
• Apperance: Off White Crystals
• Melting Point: 246 - 248°C; 38-39°C
• Hydrophobicity(logP): 3.252

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A615002

Aromatic amine with carcinogenic and mutagenic properties.

REFERENCES

• El-Bayoumy, K., and Hecht, S.S.: J. Labelled Comp. Radiopharm., 18, 973 (1981)