3-(phenylcarbamoyl)naphthalen-2-yl 2-chloroacetate

• ChemBase ID: 156824
• Molecular Formular: C19H14ClNO3
• Molecular Mass: 339.77236
• Monoisotopic Mass: 339.06622099
• SMILES: c1ccc(cc1)NC(=O)c1cc2ccccc2cc1OC(=O)CCl
• Canonical SMILES: ClCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H14ClNO3/c20-12-18(22)24-17-11-14-7-5-4-6-13(14)10-16(17)19(23)21-15-8-2-1-3-9-15/h1-11H,12H2,(H,21,23)
• InChIKey: MOKMMRCHXBKBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylcarbamoyl)naphthalen-2-yl 2-chloroacetate
• IUPAC Traditional name: 3-(phenylcarbamoyl)naphthalen-2-yl 2-chloroacetate
• Synonyms: 3-Chloroacetoxy-2-naphthoic acid anilide; Naphthol AS chloroacetate

Database IDs

• MDL Number: MFCD00042720
• Beilstein Number: 3000686
• PubChem SID: 24886089; 162250961
• PubChem CID: 4460654

CALCULATED PROPERTIES

• Acid pKa: 11.469188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1992116
• LogD (pH = 7.4): 4.199177
• Log P: 4.199212
• Molar Refractivity: 93.9273 cm^3
• Polarizability: 36.68408 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: THF: soluble10 mg/mL, clear, colorless
• Melting Point: 168-171 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: for histology
• Empirical Formula (Hill Notation): C19H14ClNO3