4-nitrophenyl 2-(naphthalen-1-yl)acetate

• ChemBase ID: 174998
• Molecular Formular: C18H13NO4
• Molecular Mass: 307.30012
• Monoisotopic Mass: 307.0844579
• SMILES: c1ccc2c(c1)c(ccc2)CC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H13NO4/c20-18(23-16-10-8-15(9-11-16)19(21)22)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,12H2
• InChIKey: ABJNXPMQKGUCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-(naphthalen-1-yl)acetate
• IUPAC Traditional name: 4-nitrophenyl 2-(naphthalen-1-yl)acetate
• Synonyms: 1-Naphthaleneacetic Acid 4-Nitrophenyl Ester; 4-Nitrophenyl 1-Naphthylacetate; 1-Naphthylacetic Acid 4-Nitrophenyl Ester

Database IDs

• CAS Number: 51537-87-2
• PubChem SID: 164230908
• PubChem CID: 7900936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3443074
• LogD (pH = 7.4): 4.3443074
• Log P: 4.3443074
• Molar Refractivity: 85.6872 cm^3
• Polarizability: 33.701687 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - N377770

Intermediate in the preparation of 1-Naphthylacetyl Spermine (N377800).