1,4-dimethyl 2,5-dichlorobenzene-1,4-dicarboxylate

• ChemBase ID: 137004
• Molecular Formular: C10H8Cl2O4
• Molecular Mass: 263.07412
• Monoisotopic Mass: 261.9799641
• SMILES: COC(=O)c1cc(c(cc1Cl)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)c(cc1Cl)C(=O)OC
• InChI: InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3
• InChIKey: RDDWGNUSHLFXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2,5-dichlorobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2,5-dichlorobenzene-1,4-dicarboxylate
• Synonyms: Dimethyl 2,5-dichloroterephthalate; 2,5-二氯对苯二甲酸二甲酯

Database IDs

• CAS Number: 3293-89-8
• EC Number: 221-958-8
• MDL Number: MFCD00209580
• PubChem SID: 162231270
• PubChem CID: 76797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1882892
• LogD (pH = 7.4): 3.1882892
• Log P: 3.1882892
• Molar Refractivity: 59.7182 cm^3
• Polarizability: 23.141323 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8Cl2O4