4-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 67400
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: C(=O)c1c(O)cc(cc1)F
• Canonical SMILES: O=Cc1ccc(cc1O)F
• InChI: InChI=1S/C7H5FO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H
• InChIKey: GBJJCODOZGPTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 4-fluoro-2-hydroxybenzaldehyde
• Synonyms: 4-Fluoro-2-hydroxybenzaldehyde; 4-Fluorosalicylaldehyde; 2-Hydroxy-4-fluorobenzaldehyde; 4-Fluorosalicylaldehyde; 4-Fluorosalicylaldehyde; 4-Fluoro-2-hydroxybenzaldehyde 99%; 4-氟水杨醛

Database IDs

• CAS Number: 348-28-7
• MDL Number: MFCD03788526
• PubChem SID: 162033135
• PubChem CID: 2779268

CALCULATED PROPERTIES

• Acid pKa: 7.4013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1695113
• LogD (pH = 7.4): 1.8779569
• Log P: 2.1748848
• Molar Refractivity: 34.8393 cm^3
• Polarizability: 12.571066 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C; 70-72°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under inert gas
• 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+%; 97%; 98%