methyl 3-(2,4-dinitrophenoxy)thiophene-2-carboxylate

• ChemBase ID: 40893
• Molecular Formular: C12H8N2O7S
• Molecular Mass: 324.26612
• Monoisotopic Mass: 324.00522161
• SMILES: c1(cc(ccc1Oc1c(C(=O)OC)scc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O7S/c1-20-12(15)11-10(4-5-22-11)21-9-3-2-7(13(16)17)6-8(9)14(18)19/h2-6H,1H3
• InChIKey: KBBPQAIKPVUPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dinitrophenoxy)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2,4-dinitrophenoxy)thiophene-2-carboxylate
• Synonyms: Methyl 3-(2,4-dinitrophenoxy)-2-thiophenecarboxylate

Database IDs

• CAS Number: 104636-76-2
• MDL Number: MFCD04117800
• PubChem SID: 162045656
• PubChem CID: 2763701

CALCULATED PROPERTIES

• Acid pKa: 19.64703
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2698598
• LogD (pH = 7.4): 3.2698598
• Log P: 3.2698598
• Molar Refractivity: 75.8634 cm^3
• Polarizability: 27.79896 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%