2-fluoro-4-nitrobenzaldehyde

• ChemBase ID: 61583
• Molecular Formular: C7H4FNO3
• Molecular Mass: 169.1099632
• Monoisotopic Mass: 169.01752121
• SMILES: [N+](=O)(c1cc(c(cc1)C=O)F)[O-]
• Canonical SMILES: O=Cc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-4H
• InChIKey: ZFCMKFOFVGHQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitrobenzaldehyde
• IUPAC Traditional name: 2-fluoro-4-nitrobenzaldehyde
• Synonyms: 2-Fluoro-4-nitrobenzaldehyde; 2-Fluoro-4-nitrobenzaldehyde; 3-Fluoro-4-formylnitrobenzene

Database IDs

• CAS Number: 157701-72-9
• MDL Number: MFCD00968941
• PubChem SID: 162027324
• PubChem CID: 4562919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7684343
• LogD (pH = 7.4): 1.7684343
• Log P: 1.7684343
• Molar Refractivity: 39.1789 cm^3
• Polarizability: 13.956104 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 98 - 99 °C; 98-100°C; 98-99°C
• Hydrophobicity(logP): 1.688

Safety Information

• Storage Warning: Air Sensitive; Harmful/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; >97%; 95%; 97%; 98%