methyl 4-formyl-3-nitrobenzoate

• ChemBase ID: 152943
• Molecular Formular: C9H7NO5
• Molecular Mass: 209.15558
• Monoisotopic Mass: 209.03242233
• SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])C=O
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])C=O
• InChI: InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3
• InChIKey: WGOOPYYIMZJWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-formyl-3-nitrobenzoate
• Synonyms: Methyl 4-formyl-3-nitrobenzoate; Methyl 4-forMyl-3-nitrobenzoate; 4-甲酰基-3-硝基苯甲酸甲酯

Database IDs

• CAS Number: 153813-69-5
• MDL Number: MFCD04039968
• PubChem SID: 162247085; 24880928
• PubChem CID: 3457222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6292093
• LogD (pH = 7.4): 1.6292093
• Log P: 1.6292093
• Molar Refractivity: 50.9878 cm^3
• Polarizability: 18.661398 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: H3COCOC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 578487

Packaging
1, 5 g in glass bottle