3-chloro-5-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 97962
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: Oc1c(cc(cc1Cl)F)C=O
• Canonical SMILES: O=Cc1cc(F)cc(c1O)Cl
• InChI: InChI=1S/C7H4ClFO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H
• InChIKey: VHXIEGGPMOEWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-fluoro-2-hydroxybenzaldehyde
• Synonyms: 3-Chloro-5-fluorosalicylaldehyde; 3-Chloro-5-fluoro-2-hydroxybenzaldehyde; 3-Chloro-5-fluorosalicylaldehyde; 3-氯-5-氟水杨醛

Database IDs

• CAS Number: 82128-69-6
• MDL Number: MFCD04039291
• PubChem SID: 24881441; 162084439
• PubChem CID: 2782749

CALCULATED PROPERTIES

• Acid pKa: 6.67357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7509844
• LogD (pH = 7.4): 1.9965739
• Log P: 2.7789295
• Molar Refractivity: 39.6441 cm^3
• Polarizability: 14.564597 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.); 95-99°C

Safety Information

• Storage Warning: Irritant/Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41
• Safety Statements: 26-36/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H318
• GHS Precautionary statements: P264-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: ClC6H2(F)(OH)CHO

DETAILS

Sigma Aldrich - 593400

Packaging
1 g in glass bottle