methyl 3-formyl-4-nitrobenzoate

• ChemBase ID: 139523
• Molecular Formular: C9H7NO5
• Molecular Mass: 209.15558
• Monoisotopic Mass: 209.03242233
• SMILES: COC(=O)c1ccc(c(c1)C=O)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)C=O)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-8(10(13)14)7(4-6)5-11/h2-5H,1H3
• InChIKey: JHFSCEMUDKRPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148625-35-8
• MDL Number: MFCD05664271
• PubChem SID: 162233771; 24881290
• PubChem CID: 10867527

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: 51.992 cm^3
• Polarizability: 18.661345 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °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 - 590657

Packaging
5 g in glass bottle