2,6-difluoro-4-methoxybenzaldehyde

• ChemBase ID: 70908
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: C(=O)c1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C=O
• InChI: InChI=1S/C8H6F2O2/c1-12-5-2-7(9)6(4-11)8(10)3-5/h2-4H,1H3
• InChIKey: ZYABCGOTMDPUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-methoxybenzaldehyde
• IUPAC Traditional name: 2,6-difluoro-4-methoxybenzaldehyde
• Synonyms: 2,6-Difluoro-4-methoxybenzaldehyde; 3,5-Difluoro-4-formylanisole; 2,6-Difluoro-p-anisaldehyde; 2,6-Difluoro-4-methoxybenzaldehyde; 2,6-二氟-4-甲氧基苯甲醛

Database IDs

• CAS Number: 256417-10-4
• EC Number: None
• MDL Number: MFCD04114368
• PubChem SID: 162036616; 24882449
• PubChem CID: 3703713

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: 14.274339 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °C(lit.); 73-77°C; 73-77°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38-41
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6F2O2

DETAILS

Sigma Aldrich - 631809

Packaging
1, 5 g in glass bottle