1,3-dimethyl 2-[(4-fluorophenyl)methyl]propanedioate

• ChemBase ID: 96480
• Molecular Formular: C12H13FO4
• Molecular Mass: 240.2276232
• Monoisotopic Mass: 240.07978712
• SMILES: O(C(=O)C(C(=O)OC)Cc1ccc(cc1)F)C
• Canonical SMILES: COC(=O)C(C(=O)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H13FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
• InChIKey: WDFUURBBGZTSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[(4-fluorophenyl)methyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[(4-fluorophenyl)methyl]propanedioate
• Synonyms: (4-Fluorobenzyl)malonic acid dimethyl ester; Dimethyl (4-fluorobenzyl)malonate; Dimethyl 2-(4-fluorobenzyl)malonate; 2-(4-氟苄基)丙二酸二甲酯

Database IDs

• CAS Number: 252938-22-0
• EC Number: None
• MDL Number: MFCD01934558
• PubChem SID: 162083129
• PubChem CID: 2781576

CALCULATED PROPERTIES

• Acid pKa: 16.382908
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2247317
• LogD (pH = 7.4): 2.2247317
• Log P: 2.2247317
• Molar Refractivity: 58.0129 cm^3
• Polarizability: 22.669704 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful
• TSCA Listed: 否

Product Information

• Purity: 97%