N-(N-cyclohexylcarboximidoyl)cyclohexanamine

• ChemBase ID: 90417
• Molecular Formular: C13H22N2
• Molecular Mass: 206.32718
• Monoisotopic Mass: 206.17829871
• SMILES: N(=C=NC1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N=C=NC1CCCCC1
• InChI: InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2
• InChIKey: QOSSAOTZNIDXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(N-cyclohexylcarboximidoyl)cyclohexanamine
• IUPAC Traditional name: dicyclohexylcarbodiimide
• Synonyms: DCC; N,N'-Dicyclohexylcarbodiimide

Database IDs

• CAS Number: 538-75-0
• MDL Number: MFCD00011659
• PubChem SID: 162077227
• PubChem CID: 10868
• CHEBI ID: 53090
• CHEMBL: 162598
• Chemspider ID: 10408
• Wikipedia Title: N,N'-Dicyclohexylcarbodiimide

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7913857
• LogD (pH = 7.4): 3.792248
• Log P: 3.7922592
• Molar Refractivity: 62.3204 cm^3
• Polarizability: 24.36774 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: not soluble in water
• Apperance: white crystalline powder
• Melting Point: 33-36°C; 34°C
• Boiling Point: 122°C (395 K at 6 mmHg); 154-156°C/11mm
• Flash Point: >110°C; 113 °C
• Density: 1.325 g/cm^3, solid

Safety Information

• Storage Warning: Toxic/Harmful/Corrosive/Moisture Sensitive/Store under Argon
• RTECS: FF2160000
• Risk Statements: R22 R24 R41 R43
• Safety Statements: S24 S26 S37/39 S45
• NFPA704:
  

  1

  3