4-methyl-N-[N-(4-methylphenyl)carboximidoyl]aniline

• ChemBase ID: 148781
• Molecular Formular: C15H14N2
• Molecular Mass: 222.28506
• Monoisotopic Mass: 222.11569846
• SMILES: Cc1ccc(cc1)N=C=Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N=C=Nc1ccc(cc1)C
• InChI: InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3
• InChIKey: BOSWPVRACYJBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[N-(4-methylphenyl)carboximidoyl]aniline
• IUPAC Traditional name: di-p-tolylcarbodiimide
• Synonyms: N,N′-Methanetetraylbis[4-methyl]benzenamine; Bis(4-methylphenyl)carbodiimide; NSC 20627; 1,3-Di-p-tolylcarbodiimide; 1,3-二对甲苯基碳二酰亚胺

Database IDs

• CAS Number: 726-42-1
• EC Number: 211-971-7
• MDL Number: MFCD00010701
• PubChem SID: 24893653; 162242956
• PubChem CID: 69763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.071403
• LogD (pH = 7.4): 5.071403
• Log P: 5.071403
• Molar Refractivity: 73.958 cm^3
• Polarizability: 26.4281 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.)
• Boiling Point: 221-223 °C/20 mmHg(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: CH3C6H4N=C=NC6H4CH3

DETAILS

Sigma Aldrich - D219800

Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of:
• Cyclic guanidines1
• Five membered heterometallacycloallenes2
• Benzimidazoles or quinazolines via nucleophilic addition and intramolecular C-C bond formation3
• Benzoxazole and benzimidazole derivatives via cross-coupling reactions4
• Gem-difluorodihydrouracil derivatives via addition reactions5Reactant for ketene cycloadditions6