2-fluoro-5-methoxybenzaldehyde

• ChemBase ID: 7618
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1(ccc(c(c1)C=O)F)OC
• Canonical SMILES: COc1ccc(c(c1)C=O)F
• InChI: InChI=1S/C8H7FO2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-5H,1H3
• InChIKey: DKIQXHIAEMGZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methoxybenzaldehyde
• IUPAC Traditional name: 2-fluoro-5-methoxybenzaldehyde
• Synonyms: 2-Fluoro-5-methoxybenzaldehyde; 4-Fluoro-3-formylanisole; 6-Fluoro-m-anisaldehyde; 2-Fluoro-5-methoxybenzaldehyde 98%; 2-Fluoro-5-methoxybenzaldehyde; 6-氟-间茴香醛; 2-氟-5-甲氧基苯甲醛

Database IDs

• CAS Number: 105728-90-3
• MDL Number: MFCD00070795
• Beilstein Number: 4379088
• PubChem SID: 24878620; 160970925
• PubChem CID: 2734872

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: 14.457124 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-230 °C(lit.); 80°C/0.9mm; 80°C/0.9mm
• Flash Point: 107°C; 107°C(224°F); 108 °C; 226.4 °F
• Density: 1.237; 1.237 g/mL at 25 °C(lit.)
• Refractive Index: 1.5330; n20/D 1.532(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 542644

Packaging
1, 5 g in glass bottle