1,4-dimethyl 2-chlorobenzene-1,4-dicarboxylate

• ChemBase ID: 7862
• Molecular Formular: C10H9ClO4
• Molecular Mass: 228.62906
• Monoisotopic Mass: 228.01893645
• SMILES: c1(cc(c(cc1)C(=O)OC)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C10H9ClO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
• InChIKey: FUFFCPIFRICMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-chlorobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-chlorobenzene-1,4-dicarboxylate
• Synonyms: Dimethyl chloroterephthalate; Dimethyl 2-chloroterephthalate

Database IDs

• CAS Number: 18643-84-0
• MDL Number: MFCD00060639
• PubChem SID: 160971169
• PubChem CID: 87740

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: 21.164762 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%