5-fluoro-2-hydroxy-3-methylbenzaldehyde

• ChemBase ID: 94344
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: Oc1c(cc(cc1C)F)C=O
• Canonical SMILES: O=Cc1cc(F)cc(c1O)C
• InChI: InChI=1S/C8H7FO2/c1-5-2-7(9)3-6(4-10)8(5)11/h2-4,11H,1H3
• InChIKey: FDUNAMXDKSETQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-hydroxy-3-methylbenzaldehyde
• IUPAC Traditional name: 5-fluoro-2-hydroxy-3-methylbenzaldehyde
• Synonyms: 5-Fluoro-3-methylsalicylaldehyde; 5-Fluoro-2-hydroxy-m-tolualdehyde; 5-Fluoro-2-hydroxy-3-methylbenzaldehyde; 5-Fluoro-2-hydroxy-3-methylbenzaldehyde; 5-Fluoro-3-methylsalicylaldehyde; 5-氟-2-羟基-3-甲基苯甲醛; 5-氟-3-甲基水杨醛

Database IDs

• CAS Number: 704884-74-2
• MDL Number: MFCD04039244
• PubChem SID: 162080998; 24881433
• PubChem CID: 2782748

CALCULATED PROPERTIES

• Acid pKa: 8.507709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6878827
• LogD (pH = 7.4): 2.6559
• Log P: 2.688306
• Molar Refractivity: 39.8805 cm^3
• Polarizability: 14.319627 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-49 °C(lit.); 44-49°C
• Boiling Point: 70-72°C/5mm
• Flash Point: 88°C

Safety Information

• Storage Warning: Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: FC6H2(CH3)(OH)CHO

DETAILS

Sigma Aldrich - 593281

Packaging
1 g in glass bottle