3-chloro-2,4-difluorobenzaldehyde

• ChemBase ID: 94918
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: O=Cc1ccc(c(c1F)Cl)F
• Canonical SMILES: O=Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C7H3ClF2O/c8-6-5(9)2-1-4(3-11)7(6)10/h1-3H
• InChIKey: PDBQQCWWJXDNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4-difluorobenzaldehyde
• IUPAC Traditional name: 3-chloro-2,4-difluorobenzaldehyde
• Synonyms: 3-Chloro-2,4-difluorobenzaldehyde 97%; 3-Chloro-2,4-difluorobenzaldehyde; 3-氯-2,4-二氟苯甲醛

Database IDs

• CAS Number: 127675-46-1
• MDL Number: MFCD04116001
• PubChem SID: 162081572
• PubChem CID: 3735177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5751967
• LogD (pH = 7.4): 2.5751967
• Log P: 2.5751967
• Molar Refractivity: 37.8796 cm^3
• Polarizability: 13.747793 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5250

Safety Information

• Storage Warning: Air Sensitive; Irritant
• 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%