2-fluoro-5-nitrobenzaldehyde

• ChemBase ID: 7625
• Molecular Formular: C7H4FNO3
• Molecular Mass: 169.1099632
• Monoisotopic Mass: 169.01752121
• SMILES: c1(ccc(c(c1)C=O)F)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
• InChIKey: VVXFDFQEIRGULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27996-87-8
• EC Number: 000-000-0
• MDL Number: MFCD00042298
• Beilstein Number: 1950329
• PubChem SID: 24868563; 160970932
• PubChem CID: 2734770

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: 13.955264 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C; 57-60 °C(lit.); 57-60°C
• Hydrophobicity(logP): 1.688

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 454281

Packaging
1 g in glass bottle