4-chloro-N-(4-hydroxyphenyl)-N-methylbenzamide

• ChemBase ID: 251414
• Molecular Formular: C14H12ClNO2
• Molecular Mass: 261.70358
• Monoisotopic Mass: 261.05565631
• SMILES: C(=O)(N(c1ccc(cc1)O)C)c1ccc(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)N(C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H12ClNO2/c1-16(12-6-8-13(17)9-7-12)14(18)10-2-4-11(15)5-3-10/h2-9,17H,1H3
• InChIKey: ZOSWTWKEEKEOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-hydroxyphenyl)-N-methylbenzamide
• IUPAC Traditional name: 4-chloro-N-(4-hydroxyphenyl)-N-methylbenzamide
• Synonyms: 4-chloro-N-(4-hydroxyphenyl)-N-methylbenzamide

Database IDs

• MDL Number: MFCD00586909
• PubChem SID: 164307324
• PubChem CID: 28738951

CALCULATED PROPERTIES

• Acid pKa: 9.400902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.229622
• LogD (pH = 7.4): 3.2253892
• Log P: 3.229676
• Molar Refractivity: 71.4931 cm^3
• Polarizability: 27.251106 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.498

Product Information

• Purity: 95%