2-fluoro-3-methoxybenzaldehyde

• ChemBase ID: 94401
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: O=Cc1c(c(ccc1)OC)F
• Canonical SMILES: COc1cccc(c1F)C=O
• InChI: InChI=1S/C8H7FO2/c1-11-7-4-2-3-6(5-10)8(7)9/h2-5H,1H3
• InChIKey: LIHCOUDNHILORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-fluoro-3-methoxybenzaldehyde
• Synonyms: 2-Fluoro-3-methoxybenzaldehyde; 2-Fluoro-3-formylanisole; 2-Fluoro-3-methoxybenzaldehyde 96%; 2-Fluoro-3-methoxybenzaldehyde; 2-氟-3-甲氧苯甲醛; 2-氟-3-甲氧基苯甲醛

Database IDs

• CAS Number: 103438-88-6
• MDL Number: MFCD03411962
• PubChem SID: 24881682; 162081055
• PubChem CID: 3774463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6707789
• LogD (pH = 7.4): 1.6707789
• Log P: 1.6707789
• Molar Refractivity: 39.3216 cm^3
• Polarizability: 14.457583 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.); 47-51°C; 50-53°C
• Boiling Point: 114°C/15mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 597260

Packaging
1, 5 g in glass bottle