2-nitro(3,4,5,6-2H4)benzaldehyde

• ChemBase ID: 175187
• Molecular Formular: C7H5NO3
• Molecular Mass: 151.1195
• Monoisotopic Mass: 151.02694303
• SMILES: c1(ccccc1[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
• InChIKey: CMWKITSNTDAEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro(3,4,5,6-^2H₄)benzaldehyde
• IUPAC Traditional name: 2-nitro(3,4,5,6-^2H₄)benzaldehyde
• Synonyms: 1-Formyl-2-nitrobenzene-d4; 2-Formyl-3-nitrobenzene-d4; NSC 5713-d4; 2-NBA-d4; 2-Nitrobenzaldehyde-d4

Database IDs

• CAS Number: 1020718-69-7
• PubChem SID: 164231097
• PubChem CID: 45040025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6257323
• LogD (pH = 7.4): 1.6257323
• Log P: 1.6257323
• Molar Refractivity: 39.9667 cm^3
• Polarizability: 14.165217 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 41-42°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Easily Oxidized