4-[N-(4-methylphenyl)carboximidoyl]phenol

• ChemBase ID: 151945
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: Cc1ccc(cc1)/N=C/c1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)/N=C/c1ccc(cc1)O
• InChI: InChI=1S/C14H13NO/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(16)9-5-12/h2-10,16H,1H3
• InChIKey: LXUWDLKAQOFUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[N-(4-methylphenyl)carboximidoyl]phenol
• IUPAC Traditional name: 4-[N-(4-methylphenyl)carboximidoyl]phenol
• Synonyms: N-(4-Hydroxybenzylidene)-p-toluidine; α-(4-Tolylimino)-p-cresol; N-(4-羟基亚苄基)对甲苯胺; α-(4-甲苯基亚氨基)对甲酚

Database IDs

• CAS Number: 3230-51-1
• MDL Number: MFCD00029735
• PubChem SID: 162246091; 24880068
• PubChem CID: 5375995

CALCULATED PROPERTIES

• Acid pKa: 9.180918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0557213
• LogD (pH = 7.4): 4.0502543
• Log P: 4.057363
• Molar Refractivity: 68.4097 cm^3
• Polarizability: 24.855755 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222 °C(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: 96%
• Linear Formula: CH3C6H4N=CHC6H4OH

DETAILS

Sigma Aldrich - 563005

Packaging
1 g in glass bottle