5-fluoro-2-methoxybenzaldehyde

• ChemBase ID: 11946
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1(ccc(c(c1)C=O)OC)F
• Canonical SMILES: O=Cc1cc(F)ccc1OC
• InChI: InChI=1S/C8H7FO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3
• InChIKey: CRLDWFVRQNUUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxybenzaldehyde
• IUPAC Traditional name: 5-fluoro-2-methoxybenzaldehyde
• Synonyms: 2-Methoxy-5-fluorobenzaldehyde; 5-Fluoro-2-methoxybenzaldehyde; 5-Fluoro-o-anisaldehyde; 5-Fluoro-2-methoxybenzaldehyde; 5-氟邻茴香醛; 5-氟-2-甲氧基苯甲醛

Database IDs

• CAS Number: 19415-51-1
• MDL Number: MFCD00143458
• PubChem SID: 24874297; 160975253
• PubChem CID: 2734943

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: 14.457524 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-46 °C(lit.); 41-48°C
• Boiling Point: 118°C/14.25mm

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: 26-37
• 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: 96%; 98%
• Linear Formula: FC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 523100

Packaging
1, 5 g in glass bottle