5-fluoro-2-methyl-4-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 62560
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: c1(N2CCCC2)cc(c(cc1F)C=O)C
• Canonical SMILES: O=Cc1cc(F)c(cc1C)N1CCCC1
• InChI: InChI=1S/C12H14FNO/c1-9-6-12(14-4-2-3-5-14)11(13)7-10(9)8-15/h6-8H,2-5H2,1H3
• InChIKey: JXZONLCMWVRBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 5-fluoro-2-methyl-4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 5-Fluoro-2-methyl-4-(1-pyrrolidinyl)benzaldehyde; 5-fluoro-2-methyl-4-(1-pyrrolidinyl)benzaldehyde; 5-Fluoro-2-methyl-4-pyrrolidin-1-yl-benzaldehyde

Database IDs

• CAS Number: 712317-60-7
• MDL Number: MFCD05997850
• PubChem SID: 162028299
• PubChem CID: 974356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8557117
• LogD (pH = 7.4): 2.855713
• Log P: 2.855713
• Molar Refractivity: 59.8692 cm^3
• Polarizability: 21.43053 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H14FNO

DETAILS

Sigma Aldrich - CBR00229

Other Notes
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Legal Information
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