2-[(furan-2-ylmethyl)sulfanyl]-5-nitrobenzaldehyde

• ChemBase ID: 44258
• Molecular Formular: C12H9NO4S
• Molecular Mass: 263.26916
• Monoisotopic Mass: 263.02522877
• SMILES: c1(ccco1)CSc1ccc(cc1C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1SCc1ccco1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO4S/c14-7-9-6-10(13(15)16)3-4-12(9)18-8-11-2-1-5-17-11/h1-7H,8H2
• InChIKey: QYZHMLCZXRPAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)sulfanyl]-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)sulfanyl]-5-nitrobenzaldehyde
• Synonyms: 2-(Furfurylthio)-5-nitrobenzaldehyde; 2-[(Fur-2-ylmethyl)thio]-5-nitrobenzaldehyde; 2-[(2-Furylmethyl)sulfanyl]-5-nitrobenzenecarbaldehyde

Database IDs

• MDL Number: MFCD07021300
• PubChem SID: 162049021
• PubChem CID: 24213874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7789838
• LogD (pH = 7.4): 2.7789838
• Log P: 2.7789838
• Molar Refractivity: 69.9323 cm^3
• Polarizability: 25.486837 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 132 °C; 131.5-132.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%