3,5-difluoro-4-methoxybenzaldehyde

• ChemBase ID: 15431
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1(c(cc(cc1F)C=O)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)C=O
• InChI: InChI=1S/C8H6F2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
• InChIKey: KBSLGHDKSCGXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-methoxybenzaldehyde
• IUPAC Traditional name: 3,5-difluoro-4-methoxybenzaldehyde
• Synonyms: 3,5-Difluoro-4-methoxybenzaldehyde; 3,5-Difluoro-4-methoxybenzaldehyde 99%; 3,5-Difluoro-4-methoxybenzaldehyde; 3,5-二氟-4-甲氧基苯甲醛

Database IDs

• CAS Number: 654-11-5
• EC Number: None
• MDL Number: MFCD04115911
• PubChem SID: 160978738
• PubChem CID: 14450860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8134807
• LogD (pH = 7.4): 1.8134807
• Log P: 1.8134807
• Molar Refractivity: 39.538 cm^3
• Polarizability: 14.2722845 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98%