2,6-dimethyl naphthalene-2,6-dicarboxylate

• ChemBase ID: 147175
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: COC(=O)c1ccc2cc(ccc2c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)ccc(c2)C(=O)OC
• InChI: InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3
• InChIKey: GYUVMLBYMPKZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl naphthalene-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dimethyl naphthalene-2,6-dicarboxylate
• Synonyms: Dimethyl 2,6-naphthalenedicarboxylate; Naphthalene-2,6-dicarboxylic acid dimethyl ester; Dimethyl naphthalene-2,6-dicarboxylate; 2,6-萘二甲酸二甲酯

Database IDs

• CAS Number: 840-65-3
• EC Number: 212-661-4
• MDL Number: MFCD00004100
• Beilstein Number: 987259
• PubChem SID: 24893520; 162241366; 24886071
• PubChem CID: 61225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9696765
• LogD (pH = 7.4): 2.9696765
• Log P: 2.9696765
• Molar Refractivity: 66.5588 cm^3
• Polarizability: 26.670858 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-193 °C; 187-193 °C(lit.); 187-193°C
• Flash Point: 232°C(449°F)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 98%; 99+%
• Grade: purum
• Linear Formula: C10H6(CO2CH3)2

DETAILS

Sigma Aldrich - D171301

Packaging
25 g in poly bottle