methyl 3-(4-chloro-2-nitrophenoxy)thiophene-2-carboxylate

• ChemBase ID: 74166
• Molecular Formular: C12H8ClNO5S
• Molecular Mass: 313.71362
• Monoisotopic Mass: 312.98117104
• SMILES: s1ccc(c1C(=O)OC)Oc1c(cc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H8ClNO5S/c1-18-12(15)11-10(4-5-20-11)19-9-3-2-7(13)6-8(9)14(16)17/h2-6H,1H3
• InChIKey: WBCSEGRBUINVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-chloro-2-nitrophenoxy)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-chloro-2-nitrophenoxy)thiophene-2-carboxylate
• Synonyms: Methyl 3-(4-chloro-2-nitrophenoxy)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00098099
• PubChem SID: 162039085
• PubChem CID: 2736840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9339201
• LogD (pH = 7.4): 3.9339201
• Log P: 3.9339201
• Molar Refractivity: 73.3435 cm^3
• Polarizability: 27.701551 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C

Safety Information

• Storage Warning: Irritant