1,4-dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

• ChemBase ID: 158008
• Molecular Formular: C10H6Cl4O4
• Molecular Mass: 331.96424
• Monoisotopic Mass: 329.90201939
• SMILES: COC(=O)c1c(c(c(c(c1Cl)Cl)C(=O)OC)Cl)Cl
• Canonical SMILES: COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC
• InChI: InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
• InChIKey: NPOJQCVWMSKXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
• IUPAC Traditional name: dacthal
• Synonyms: Dimethyl tetrachloroterephthalate; Chlorthal-dimethyl; Dacthal; DCPA; Dimethyl tetrachloroterephthalate; Chlorthal-dimethyl; Chlorthal; 四氯对苯二甲酸二甲酯; 二甲基敌草索; 四氯对苯二甲酸二甲酯; 二甲基敌草索; 敌草索

Database IDs

• CAS Number: 1861-32-1
• EC Number: 217-464-7
• MDL Number: MFCD00014902
• Beilstein Number: 1888840
• Merck Index: 142839
• PubChem SID: 162252144; 24899184; 24868872
• PubChem CID: 2943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3963785
• LogD (pH = 7.4): 4.3963785
• Log P: 4.3963785
• Molar Refractivity: 69.3278 cm^3
• Polarizability: 27.192915 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159°C

Safety Information

• RTECS: WZ1500000
• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C10H6Cl4O4

DETAILS

Sigma Aldrich - 45397

Legal Information
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