4-(2H3)methyl(2H4)aniline

• ChemBase ID: 178721
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: c1c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(cc1)N
• InChI: InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
• InChIKey: RZXMPPFPUUCRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl(^2H₄)aniline
• IUPAC Traditional name: 4-(^2H₃)methyl(^2H₄)aniline
• Synonyms: 4-Aminotoluene-d7; 4-Methyl-1-aminobenzene-d7; 4-Methylaniline-d7; 4-Methylbenzenamine-d7; 4-Methylphenylamine-d7; NSC 114040-d7; NSC 15350-d7; 4-Toluidine-d7 (Major); 4-Methyl-benzenamine-d7; 1-Amino-4-methylbenzene-d7

Database IDs

• CAS Number: 68693-08-3
• PubChem SID: 164234631
• PubChem CID: 71752620

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5426136
• LogD (pH = 7.4): 1.6560819
• Log P: 1.6577413
• Molar Refractivity: 35.7996 cm^3
• Polarizability: 13.364621 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 43-45°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere