5-fluoro-2-nitrobenzaldehyde

• ChemBase ID: 7238
• Molecular Formular: C7H4FNO3
• Molecular Mass: 169.1099632
• Monoisotopic Mass: 169.01752121
• SMILES: c1(ccc(c(c1)C=O)[N+](=O)[O-])F
• Canonical SMILES: O=Cc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H
• InChIKey: KKAFVHUJZPVWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrobenzaldehyde
• IUPAC Traditional name: 5-fluoro-2-nitrobenzaldehyde
• Synonyms: 2-Nitro-5-fluorobenzaldehyde; 5-Fluoro-2-nitrobenzaldehyde; 5-Fluoro-2-nitrobenzaldehyde; 4-Fluoro-2-formylnitrobenzene; 5-Fluoro-2-nitrobenzaldehyde 98%; 5-氟-2-硝基苯甲醛

Database IDs

• CAS Number: 395-81-3
• EC Number: 206-903-8
• MDL Number: MFCD00153175
• Beilstein Number: 1869010
• PubChem SID: 160970545
• PubChem CID: 587090

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: 13.95721 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96°C; 93-96°C
• Boiling Point: 153°C; 153°C/23mm
• Hydrophobicity(logP): 1.936

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%; 98%