methyl 4-(methylsulfanyl)-3-nitrobenzoate

• ChemBase ID: 43283
• Molecular Formular: C9H9NO4S
• Molecular Mass: 227.23706
• Monoisotopic Mass: 227.02522877
• SMILES: c1(cc(ccc1SC)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])SC
• InChI: InChI=1S/C9H9NO4S/c1-14-9(11)6-3-4-8(15-2)7(5-6)10(12)13/h3-5H,1-2H3
• InChIKey: MLFKUEQFNLAOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51919-71-2
• MDL Number: MFCD10758071
• PubChem SID: 162048046
• PubChem CID: 21187831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.544924
• LogD (pH = 7.4): 2.544924
• Log P: 2.544924
• Molar Refractivity: 58.1669 cm^3
• Polarizability: 21.581335 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 103 °C; 102-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%