2,3-dimethyl naphthalene-2,3-dicarboxylate

• ChemBase ID: 151159
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: COC(=O)c1cc2ccccc2cc1C(=O)OC
• Canonical SMILES: COC(=O)c1cc2ccccc2cc1C(=O)OC
• InChI: InChI=1S/C14H12O4/c1-17-13(15)11-7-9-5-3-4-6-10(9)8-12(11)14(16)18-2/h3-8H,1-2H3
• InChIKey: MPDGBCOIHNLQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl naphthalene-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl naphthalene-2,3-dicarboxylate
• Synonyms: Dimethyl 2,3-naphthalenedicarboxylate; 2,3-萘二甲酸二甲酯

Database IDs

• CAS Number: 13728-34-2
• MDL Number: MFCD00012278
• PubChem SID: 162245317; 24858710
• PubChem CID: 688113

CALCULATED PROPERTIES

• 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: 26.673906 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 52-54 °C(lit.)
• Boiling Point: 141-145 °C/1 mmHg(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: C10H6(CO2CH3)2

DETAILS

Sigma Aldrich - 309109

Packaging
1 g in glass bottle