5-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 67106
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: O=Cc1cc(F)ccc1O
• InChI: InChI=1S/C7H5FO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
• InChIKey: FDUBQNUDZOGOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-fluoro-2-hydroxybenzaldehyde
• Synonyms: 5-Fluoro-2-hydroxybenzaldehyde; 5-Fluoro-2-hydroxybenzaldehyde; 5-Fluorosalicylaldehyde; 5-Fluoro-2-hydroxybenzaldehyde; 5-Fluorosalicylaldehyde; 5-氟-2-羟基苯甲醛; 5-氟-2-羟基苯甲醛; 5-氟水杨醛

Database IDs

• CAS Number: 347-54-6
• MDL Number: MFCD01090997
• PubChem SID: 162032842; 24874544
• PubChem CID: 2737328

CALCULATED PROPERTIES

• Acid pKa: 8.124077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1738613
• LogD (pH = 7.4): 2.1003723
• Log P: 2.1748848
• Molar Refractivity: 34.8393 cm^3
• Polarizability: 12.571571 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder/flakes
• Melting Point: 82-85 °C(lit.); 82-85°C; 82-85°C
• Boiling Point: 56°C/0.75mm
• Flash Point: >110°C
• Hydrophobicity(logP): 1.985

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: 26-36; 26-37
• 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%; 95+%; 97%; 98%; 98+%
• Linear Formula: FC6H3(OH)CHO

DETAILS

Sigma Aldrich - 526274

Packaging
1 g in glass bottle