3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde

• ChemBase ID: 180185
• Molecular Formular: C12H12F2O3
• Molecular Mass: 242.2186864
• Monoisotopic Mass: 242.07545068
• SMILES: c1(c(OCC2CC2)cc(C=O)cc1)OC(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)OCC1CC1)OC(F)F
• InChI: InChI=1S/C12H12F2O3/c13-12(14)17-10-4-3-9(6-15)5-11(10)16-7-8-1-2-8/h3-6,8,12H,1-2,7H2
• InChIKey: AHVVCELVGCPYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde
• Synonyms: 4-(Difluoromethoxy)-3-(cyclopropylmethoxy)benzaldehyde

Database IDs

• CAS Number: 151103-09-2
• PubChem SID: 164236095
• PubChem CID: 18973698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0777411
• LogD (pH = 7.4): 3.0777411
• Log P: 3.0777411
• Molar Refractivity: 57.5193 cm^3
• Polarizability: 21.623442 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%