methyl 4-(4-chlorophenoxy)-3-nitrobenzoate

• ChemBase ID: 40401
• Molecular Formular: C14H10ClNO5
• Molecular Mass: 307.6859
• Monoisotopic Mass: 307.02475011
• SMILES: c1(cc(C(=O)OC)ccc1Oc1ccc(Cl)cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)Cl
• InChI: InChI=1S/C14H10ClNO5/c1-20-14(17)9-2-7-13(12(8-9)16(18)19)21-11-5-3-10(15)4-6-11/h2-8H,1H3
• InChIKey: DHRPZVIKUJORGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chlorophenoxy)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(4-chlorophenoxy)-3-nitrobenzoate
• Synonyms: Methyl 4-(4-chlorophenoxy)-3-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD00138745
• PubChem SID: 162045164
• PubChem CID: 2763473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.021039
• LogD (pH = 7.4): 4.021039
• Log P: 4.021039
• Molar Refractivity: 76.4536 cm^3
• Polarizability: 28.9009 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%