1,3-dimethyl 5-chlorobenzene-1,3-dicarboxylate

• ChemBase ID: 7601
• Molecular Formular: C10H9ClO4
• Molecular Mass: 228.62906
• Monoisotopic Mass: 228.01893645
• SMILES: c1c(cc(cc1Cl)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1)C(=O)OC
• InChI: InChI=1S/C10H9ClO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
• InChIKey: CMMPMNSOVLQGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-chlorobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-chlorobenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-chloroisophthalate

Database IDs

• CAS Number: 20330-90-9
• MDL Number: MFCD00079752
• PubChem SID: 160970908
• PubChem CID: 224975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5842445
• LogD (pH = 7.4): 2.5842445
• Log P: 2.5842445
• Molar Refractivity: 54.9134 cm^3
• Polarizability: 21.14659 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%