3-fluoro-4-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 71356
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)c1cc(c(c(c1)OC)O)F
• Canonical SMILES: COc1cc(C=O)cc(c1O)F
• InChI: InChI=1S/C8H7FO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
• InChIKey: OOGOFUKAJDPHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-fluoro-4-hydroxy-5-methoxybenzaldehyde
• Synonyms: 3-Fluoro-4-hydroxy-5-methoxybenzaldehyde; 3-Fluoro-4-hydroxy-5-methoxybenzaldehyde; 3-fluoro-4-hydroxy-5-methoxy benzaldehyde; 3-氟-4-羟基-5-甲氧基苯甲醛

Database IDs

• CAS Number: 79418-78-3
• MDL Number: MFCD02683560
• PubChem SID: 24874580; 162036946
• PubChem CID: 598452

CALCULATED PROPERTIES

• Acid pKa: 6.9592586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3525236
• LogD (pH = 7.4): 0.8029983
• Log P: 1.3672135
• Molar Refractivity: 41.3025 cm^3
• Polarizability: 15.132149 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C(lit.); 114-118°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H2(OH)(OCH3)CHO

DETAILS

Sigma Aldrich - 526819

Packaging
1 g in glass bottle