1,4-diethyl 2,5-dihydroxybenzene-1,4-dicarboxylate

• ChemBase ID: 145998
• Molecular Formular: C12H14O6
• Molecular Mass: 254.23596
• Monoisotopic Mass: 254.07903817
• SMILES: CCOC(=O)c1cc(c(cc1O)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cc(O)c(cc1O)C(=O)OCC
• InChI: InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: UQOUOXLHXPHDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2,5-dihydroxybenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-diethyl 2,5-dihydroxybenzene-1,4-dicarboxylate
• Synonyms: Diethyl 2,5-dihydroxyterephthalate; 2,5-二羟基对苯二甲酸二乙酯

Database IDs

• CAS Number: 5870-38-2
• EC Number: 227-522-3
• MDL Number: MFCD00055430
• PubChem SID: 162240198; 24863868
• PubChem CID: 79980

CALCULATED PROPERTIES

• Acid pKa: 9.637421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3866537
• LogD (pH = 7.4): 3.3841984
• Log P: 3.386685
• Molar Refractivity: 63.5676 cm^3
• Polarizability: 24.17901 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (HO)2C6H2(CO2CH2CH3)2

DETAILS

Sigma Aldrich - 382140

Packaging
5, 25 g in glass bottle