2-chloro-4-fluoro-3-methylbenzaldehyde

• ChemBase ID: 291659
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: O=Cc1ccc(F)c(C)c1Cl
• Canonical SMILES: O=Cc1ccc(c(c1Cl)C)F
• InChI: InChI=1S/C8H6ClFO/c1-5-7(10)3-2-6(4-11)8(5)9/h2-4H,1H3
• InChIKey: PGJRBNFHJDSMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-3-methylbenzaldehyde
• IUPAC Traditional name: 2-chloro-4-fluoro-3-methylbenzaldehyde
• Synonyms: 2-Chloro-4-fluoro-3-methylbenzaldehyde

Database IDs

• CAS Number: 1260764-27-9
• MDL Number: MFCD15528861
• PubChem SID: 180677190
• PubChem CID: 70700247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9459162
• LogD (pH = 7.4): 2.9459162
• Log P: 2.9459162
• Molar Refractivity: 42.7044 cm^3
• Polarizability: 15.61372 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%