1,4-dimethyl 2-fluorobenzene-1,4-dicarboxylate

• ChemBase ID: 8299
• Molecular Formular: C10H9FO4
• Molecular Mass: 212.1744632
• Monoisotopic Mass: 212.04848699
• SMILES: c1(c(cc(C(=O)OC)cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)C(=O)OC
• InChI: InChI=1S/C10H9FO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
• InChIKey: NCRFSIQSCLJDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-fluorobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-fluorobenzene-1,4-dicarboxylate
• Synonyms: Dimethyl 2-fluorobenzene-1,4-dicarboxylate; Dimethyl 2-fluoroterephthalate 98%; Dimethyl fluoroterephthalate; Dimethyl 2-fluoroterephthalate; 2-氟对苯二酸二甲酯

Database IDs

• CAS Number: 5292-47-7
• EC Number: 226-135-7
• MDL Number: MFCD00042266
• PubChem SID: 24880642; 160971606
• PubChem CID: 79178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1229017
• LogD (pH = 7.4): 2.1229017
• Log P: 2.1229017
• Molar Refractivity: 50.325 cm^3
• Polarizability: 18.983454 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C; 83-85 °C(lit.); 84-86°C
• Boiling Point: 80-90 °C/0.35 mmHg(lit.); 80-90°C/0.35mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: FC6H3(CO2CH3)2

DETAILS

Sigma Aldrich - 572454

Packaging
1 g in glass bottle