3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl acetate

• ChemBase ID: 133363
• Molecular Formular: C19H14ClNO3
• Molecular Mass: 339.77236
• Monoisotopic Mass: 339.06622099
• SMILES: CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C19H14ClNO3/c1-12(22)24-18-11-14-5-3-2-4-13(14)10-17(18)19(23)21-16-8-6-15(20)7-9-16/h2-11H,1H3,(H,21,23)
• InChIKey: INHDDLDQONYNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl acetate
• IUPAC Traditional name: 3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl acetate
• Synonyms: 2-Naphthalenecarboxamide, 3-(acetyloxy)-N-(4-chlorophenyl)-; Azoic coupling component 10; Naphthol AS-E acetate

Database IDs

• CAS Number: 84100-15-2
• EC Number: 282-097-1
• MDL Number: MFCD00042719
• PubChem SID: 24897812; 24886094; 162227640
• PubChem CID: 4291037
• Color Index Number: 37510

CALCULATED PROPERTIES

• Acid pKa: 11.0506525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.265912
• LogD (pH = 7.4): 4.265821
• Log P: 4.265913
• Molar Refractivity: 93.9789 cm^3
• Polarizability: 36.725163 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: for histology
• Empirical Formula (Hill Notation): C19H14ClNO3