3-fluoro-4-methoxybenzaldehyde

• ChemBase ID: 13736
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1c(c(cc(c1)C=O)F)OC
• Canonical SMILES: O=Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C8H7FO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
• InChIKey: SOQCZBSZZLWDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351-54-2
• EC Number: 206-514-3
• MDL Number: MFCD00003349
• Beilstein Number: 1942621
• PubChem SID: 24849546; 160977043
• PubChem CID: 67696

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: 14.455567 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-35 °C(lit.); 34-35°C; 34-35°C
• Boiling Point: 129-132°C/11mm; 129-132°C/11mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: Air Sensitive; Irritant; IRRITANT, AIR SENSITIVE
• 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

Product Information

• Purity: 98%; 99%
• Linear Formula: FC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 155586

Packaging
1, 5 g in glass bottle