2-fluoro-4-methoxybenzaldehyde

• ChemBase ID: 7505
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1c(cc(c(c1)C=O)F)OC
• Canonical SMILES: COc1ccc(c(c1)F)C=O
• InChI: InChI=1S/C8H7FO2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
• InChIKey: UNWQNFJBBWXFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methoxybenzaldehyde
• IUPAC Traditional name: 2-fluoro-4-methoxybenzaldehyde
• Synonyms: 2-Fluoro-4-methoxybenzaldehyde; 2-Fluoro-4-methoxybenzaldehyde; 2-Fluoro-p-anisaldehyde; 3-Fluoro-4-formylanisole; 2-Fluoro-4-methoxybenzaldehyde 97%; 2-氟对茴香醛; 2-氟-4-甲氧基苯甲醛

Database IDs

• CAS Number: 331-64-6
• EC Number: 000-000-0
• MDL Number: MFCD00236679
• Beilstein Number: 3237954
• PubChem SID: 160970812; 24877633
• PubChem CID: 2734873

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: 14.456616 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-47°C; 43-48 °C(lit.); 43-48°C; 44-46°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 528986

Packaging
25 g in glass bottle