N-[(2-chlorophenyl)methylidene]-4-methoxyaniline

• ChemBase ID: 142064
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: COc1ccc(cc1)/N=C/c1ccccc1Cl
• Canonical SMILES: COc1ccc(cc1)/N=C/c1ccccc1Cl
• InChI: InChI=1S/C14H12ClNO/c1-17-13-8-6-12(7-9-13)16-10-11-4-2-3-5-14(11)15/h2-10H,1H3
• InChIKey: LSBFMYAAXUQSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methylidene]-4-methoxyaniline
• IUPAC Traditional name: N-[(2-chlorophenyl)methylidene]-4-methoxyaniline
• Synonyms: 4-Methoxy-N-(2-chlorobenzylidene)aniline; N-(2-Chlorobenzylidene)-4-methoxyaniline; 4-甲氧基-N-(2-氯苯亚甲基)苯胺; N-(2-氯苯亚甲基)-4-甲氧基苯胺

Database IDs

• CAS Number: 17099-11-5
• MDL Number: MFCD00018306
• PubChem SID: 162236295; 24883406
• PubChem CID: 1284728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2935467
• LogD (pH = 7.4): 4.293876
• Log P: 4.29388
• Molar Refractivity: 72.6556 cm^3
• Polarizability: 26.848003 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H12ClNO

DETAILS

Sigma Aldrich - 645893

Packaging
5 g in glass bottle