3,4-difluoro-5-methylbenzaldehyde

• ChemBase ID: 296802
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: Cc1cc(cc(c1F)F)C=O
• Canonical SMILES: O=Cc1cc(C)c(c(c1)F)F
• InChI: InChI=1S/C8H6F2O/c1-5-2-6(4-11)3-7(9)8(5)10/h2-4H,1H3
• InChIKey: JYJHDXILRBVZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-5-methylbenzaldehyde
• IUPAC Traditional name: 3,4-difluoro-5-methylbenzaldehyde
• Synonyms: 3,4-Difluoro-5-methylbenzaldehyde; 3,4-二氟-5-甲基苯甲醛, JRD

Database IDs

• CAS Number: 1017778-64-1
• MDL Number: MFCD09832333
• PubChem SID: 180682333
• PubChem CID: 20111911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4845734
• LogD (pH = 7.4): 2.4845734
• Log P: 2.4845734
• Molar Refractivity: 38.116 cm^3
• Polarizability: 13.440987 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5016

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%