4-fluoro-3-nitrobenzaldehyde

• ChemBase ID: 96358
• Molecular Formular: C7H4FNO3
• Molecular Mass: 169.1099632
• Monoisotopic Mass: 169.01752121
• SMILES: [N+](=O)(c1c(ccc(c1)C=O)F)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H4FNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
• InChIKey: ILKWFRCNNILIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-fluoro-3-nitrobenzaldehyde
• Synonyms: 4-Fluoro-3-nitrobenzaldehyde; 3-Nitro-4-fluorobenzaldehyde; 2-Fluoro-5-formylnitrobenzene; 4-Fluoro-3-nitrobenzaldehyde; 4-氟-3-硝基苯甲醛

Database IDs

• CAS Number: 42564-51-2
• MDL Number: MFCD01861388
• PubChem SID: 162083007; 24874009
• PubChem CID: 598129

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: 13.954626 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C(lit.); 45-47°C; 45-47°C; 46 - 47°C
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 1.388

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 518301

Packaging
1 g in glass bottle