2-chloro-6-fluorobenzaldehyde

• ChemBase ID: 7667
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: c1(c(cccc1F)Cl)C=O
• Canonical SMILES: O=Cc1c(F)cccc1Cl
• InChI: InChI=1S/C7H4ClFO/c8-6-2-1-3-7(9)5(6)4-10/h1-4H
• InChIKey: OACPOWYLLGHGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluorobenzaldehyde
• IUPAC Traditional name: 2-chloro-6-fluorobenzaldehyde
• Synonyms: 2-Chloro-6-fluorobenzaldehyde; 2-Fluoro-6-chlorobenzaldehyde; 2-Fluoro-5-chlorobenzoic Acid; 5-Chloro-2-fluoro-benzoic Acid; 5-Chloro-2-fluorobenzoic Acid; 2-Chloro-6-fluorobenzaldehyde; 2-Chloro-6-fluorobenzaldehyde 97%; 2-氯-6-氟苯甲醛

Database IDs

• CAS Number: 394-30-9; 387-45-1
• EC Number: 206-860-5
• MDL Number: MFCD00003306
• Beilstein Number: 2245530
• PubChem SID: 24848497; 24854788; 160970974
• PubChem CID: 67847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4324949
• LogD (pH = 7.4): 2.4324949
• Log P: 2.4324949
• Molar Refractivity: 37.6632 cm^3
• Polarizability: 13.868247 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 145-147°C; 32-35 °C; 32-35 °C(lit.); 32-39°C; 35-38°C; 35-39°C
• Boiling Point: 91-93°C/10mm; 91-93°C/10mm
• Flash Point: 101°C; 101°C(213°F); 102 °C; 215.6 °F

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• 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: ≥90% (GC); 95%; 97%
• Grade: technical
• Linear Formula: ClC6H3(F)CHO

DETAILS

Sigma Aldrich - 141240

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - C366285

Used in the synthesis of some new pyridine-2,6-carboxamide-derived Schiff bases as potential antimicrobial agents.

REFERENCES

• Karthikeyan, M., et al.: Bioorg. Med. Chem., 14, 7482 (2006)
• Fakhr, I., et al.: Arch. Pharm. Chem. Life Sci., 341, 174 (2006)
• Bayrak, H., et al.: Eur. J. Med. Chem., 44, 1057 (2006)