4-[(furan-2-ylmethyl)sulfanyl]-3-nitrobenzaldehyde

• ChemBase ID: 44259
• Molecular Formular: C12H9NO4S
• Molecular Mass: 263.26916
• Monoisotopic Mass: 263.02522877
• SMILES: c1(ccc(cc1[N+](=O)[O-])C=O)SCc1ccco1
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])SCc1ccco1
• InChI: InChI=1S/C12H9NO4S/c14-7-9-3-4-12(11(6-9)13(15)16)18-8-10-2-1-5-17-10/h1-7H,8H2
• InChIKey: XJZUTZDAIMVSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)sulfanyl]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)sulfanyl]-3-nitrobenzaldehyde
• Synonyms: 4-[(2-Furylmethyl)sulfanyl]-3-nitrobenzenecarbaldehyde; 4-[(Fur-2-ylmethyl)thio]-3-nitrobenzaldehyde

Database IDs

• CAS Number: 175278-53-2
• MDL Number: MFCD00173717
• PubChem SID: 162049022
• PubChem CID: 2801634

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: 25.491653 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C

Safety Information

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

Product Information

• Purity: >95%