(2H4)benzene-1,4-dicarbonyl dichloride

• ChemBase ID: 134615
• Molecular Formular: C8H4Cl2O2
• Molecular Mass: 203.02216
• Monoisotopic Mass: 201.95883473
• SMILES: c1cc(ccc1C(=O)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H
• InChIKey: LXEJRKJRKIFVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)benzene-1,4-dicarbonyl dichloride
• IUPAC Traditional name: (^2H₄)benzene-1,4-dicarbonyl dichloride
• Synonyms: Terephthaloyl-d4 chloride; 对苯二甲酰氯-d4

Database IDs

• CAS Number: 129775-07-1
• MDL Number: MFCD00190506
• PubChem SID: 24881249; 162228891
• PubChem CID: 16217410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3550708
• LogD (pH = 7.4): 2.3550708
• Log P: 2.3550708
• Molar Refractivity: 48.2874 cm^3
• Polarizability: 17.957905 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81 °C(lit.)
• Boiling Point: 266 °C
• Flash Point: 180 °C; 356 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 206.97 by atom % calculation
• Empirical Formula (Hill Notation): C8D4Cl2O2

DETAILS

Sigma Aldrich - 589640

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.