N-[3-(phenylimino)propylidene]aniline hydrochloride

• ChemBase ID: 158645
• Molecular Formular: C15H15ClN2
• Molecular Mass: 258.746
• Monoisotopic Mass: 258.09237617
• SMILES: c1ccc(cc1)/N=C/C/C=N/c1ccccc1.Cl
• Canonical SMILES: C(/C=N/c1ccccc1)/C=N/c1ccccc1.Cl
• InChI: InChI=1S/C15H14N2.ClH/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;/h1-6,8-13H,7H2;1H
• InChIKey: FLMLOZWXXPLHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(phenylimino)propylidene]aniline hydrochloride
• IUPAC Traditional name: N-[3-(phenylimino)propylidene]aniline hydrochloride
• Synonyms: Malonaldehyde bis(phenylimine) monohydrochloride

Database IDs

• CAS Number: 123071-42-1
• MDL Number: MFCD00054634
• PubChem SID: 162252781; 24863976
• PubChem CID: 12213307

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.670962
• Log P: 3.6751673
• Molar Refractivity: 74.6282 cm^3
• Polarizability: 26.92276 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.397521

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH2(CH=NC6H5)2·HCl

DETAILS

Sigma Aldrich - 383538

Packaging
25, 100 g in glass bottle