benzene-1,3-dicarbonyl dichloride

• ChemBase ID: 134832
• Molecular Formular: C8H4Cl2O2
• Molecular Mass: 205.00746968
• Monoisotopic Mass: 203.9655444
• SMILES: c1cc(cc(c1)[13C](=O)Cl)[13C](=O)Cl
• Canonical SMILES: Cl[13C](=O)c1cccc(c1)[13C](=O)Cl
• InChI: InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H/i7+1,8+1
• InChIKey: FDQSRULYDNDXQB-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-dicarbonyl dichloride
• IUPAC Traditional name: benzene-1,3-dicarbonyl dichloride
• Synonyms: Isophthaloyl-2,2′-13C2 chloride; 间苯二甲酰氯-2,2′-13C2

Database IDs

• CAS Number: 286425-30-7
• MDL Number: MFCD00083999
• PubChem SID: 162229108
• PubChem CID: 71308934

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: 17.93403 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-44 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 21-34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 204.99 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C6H4Cl2O2

DETAILS

Sigma Aldrich - 589187

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.