3-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 7182
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: c1cc(c(c(c1)C=O)O)F
• Canonical SMILES: O=Cc1cccc(c1O)F
• InChI: InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H
• InChIKey: NWDHTEIVMDYWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3-fluoro-2-hydroxybenzaldehyde
• Synonyms: 3-Fluorosalicylaldehyde; 3-Fluoro-2-hydroxybenzaldehyde; 3-Fluorosalicylaldehyde; 3-Fluoro-2-hydroxybenzaldehyde; 3-Fluorosalicylaldehyde; 3-Fluoro-2-hydroxybenzaldehyde 98%; 3-氟水杨醛; 3-氟-水杨醛

Database IDs

• CAS Number: 344-50-3; 394-50-3
• EC Number: 000-000-0
• MDL Number: MFCD00003319
• Beilstein Number: 1932806
• PubChem SID: 160970489; 24859190
• PubChem CID: 587788

CALCULATED PROPERTIES

• Acid pKa: 7.432912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1698916
• LogD (pH = 7.4): 1.8936316
• Log P: 2.1748848
• Molar Refractivity: 34.8393 cm^3
• Polarizability: 12.572008 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71°C; 67-71°C; 68 - 70°C; 68-70 °C(lit.)
• Boiling Point: 80-85°C/7mm
• Flash Point: 65°C
• Hydrophobicity(logP): 1.897

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: 95%; 97%; 98%
• Linear Formula: FC6H3-2-(OH)CHO

DETAILS

Sigma Aldrich - 319805

Packaging
1 g in glass bottle
250 mg in glass bottle