2-fluoro-4-hydroxybenzaldehyde

• ChemBase ID: 67399
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: C(=O)c1c(cc(cc1)O)F
• Canonical SMILES: O=Cc1ccc(cc1F)O
• InChI: InChI=1S/C7H5FO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H
• InChIKey: ONRPXRPUBXXCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2-fluoro-4-hydroxybenzaldehyde
• Synonyms: 2-Fluoro-4-hydroxybenzaldehyde; 2-Fluoro-4-hydroxybenzaldehyde; 2-氟-4-羟基苯甲醛

Database IDs

• CAS Number: 348-27-6
• EC Number: None
• MDL Number: MFCD06797918
• PubChem SID: 162033134
• PubChem CID: 587246

CALCULATED PROPERTIES

• Acid pKa: 6.513453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4849985
• LogD (pH = 7.4): 0.60855323
• Log P: 1.5248848
• Molar Refractivity: 34.8393 cm^3
• Polarizability: 12.570705 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C; 168-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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%