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

• ChemBase ID: 296227
• Molecular Formular: C12H12F2O4
• Molecular Mass: 258.2180864
• Monoisotopic Mass: 258.0703653
• SMILES: COC(=O)C(Cc1ccc(c(c1)F)F)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C12H12F2O4/c1-17-11(15)8(12(16)18-2)5-7-3-4-9(13)10(14)6-7/h3-4,6,8H,5H2,1-2H3
• InChIKey: RCGWQZXWTNPYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[(3,4-difluorophenyl)methyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[(3,4-difluorophenyl)methyl]propanedioate
• Synonyms: (3,4-Difluorobenzyl)malonic acid dimethyl ester; Dimethyl (3,4-difluorobenzyl)malonate; (3,4-二氟苄基)丙二酸二甲酯

Database IDs

• EC Number: None
• MDL Number: MFCD07780242
• PubChem SID: 180681758
• PubChem CID: 42552938

CALCULATED PROPERTIES

• Acid pKa: 15.870747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3674335
• LogD (pH = 7.4): 2.3674335
• Log P: 2.3674335
• Molar Refractivity: 58.2293 cm^3
• Polarizability: 22.471935 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%