N-{[2-chloro-3-(N-phenylcarboximidoyl)cyclohex-2-en-1-ylidene]methyl}aniline hydrochloride

• ChemBase ID: 158662
• Molecular Formular: C20H20Cl2N2
• Molecular Mass: 359.2922
• Monoisotopic Mass: 358.10035401
• SMILES: c1ccc(cc1)N/C=C/1\CCCC(=C1Cl)/C=N/c1ccccc1.Cl
• Canonical SMILES: ClC1=C(CCC/C/1=C\Nc1ccccc1)/C=N/c1ccccc1.Cl
• InChI: InChI=1S/C20H19ClN2.ClH/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;/h1-6,10-15,22H,7-9H2;1H
• InChIKey: VFKQWKQWRNVXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-chloro-3-(N-phenylcarboximidoyl)cyclohex-2-en-1-ylidene]methyl}aniline hydrochloride
• IUPAC Traditional name: N-{[2-chloro-3-(N-phenylcarboximidoyl)cyclohex-2-en-1-ylidene]methyl}aniline hydrochloride
• Synonyms: N-[(3-(Anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]aniline monohydrochloride

Database IDs

• CAS Number: 63857-00-1
• MDL Number: MFCD00191759
• PubChem SID: 162252798; 24865434
• PubChem CID: 12464452

CALCULATED PROPERTIES

• Acid pKa: 19.973873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.747848
• LogD (pH = 7.4): 4.763509
• Log P: 4.7637124
• Molar Refractivity: 101.5525 cm^3
• Polarizability: 37.143784 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H19ClN2 · HCl

DETAILS

Sigma Aldrich - 407232

Packaging
5 g in glass bottle