1,3-dimethyl 2-{[3-(trifluoromethyl)phenyl]methyl}propanedioate

• ChemBase ID: 296343
• Molecular Formular: C13H13F3O4
• Molecular Mass: 290.2351296
• Monoisotopic Mass: 290.07659356
• SMILES: C(c1cccc(c1)CC(C(=O)OC)C(=O)OC)(F)(F)F
• Canonical SMILES: COC(=O)C(C(=O)OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3O4/c1-19-11(17)10(12(18)20-2)7-8-4-3-5-9(6-8)13(14,15)16/h3-6,10H,7H2,1-2H3
• InChIKey: UUQWWHNDVZKGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-{[3-(trifluoromethyl)phenyl]methyl}propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-{[3-(trifluoromethyl)phenyl]methyl}propanedioate
• Synonyms: [3-(Trifluoromethyl)benzyl]malonic acid dimethyl ester; Dimethyl [3-(trifluoromethyl)benzyl]malonate; (3-三氟甲基苄基)丙二酸二甲酯

Database IDs

• EC Number: None
• MDL Number: MFCD07780246
• PubChem SID: 180681874
• PubChem CID: 45790694

CALCULATED PROPERTIES

• Acid pKa: 16.357363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9598782
• LogD (pH = 7.4): 2.9598782
• Log P: 2.9598782
• Molar Refractivity: 63.7702 cm^3
• Polarizability: 24.205282 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• 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%