benzene-1,2-dicarbonyl dichloride

• ChemBase ID: 135112
• Molecular Formular: C8H4Cl2O2
• Molecular Mass: 205.00746968
• Monoisotopic Mass: 203.9655444
• SMILES: c1ccc(c(c1)[13C](=O)Cl)[13C](=O)Cl
• Canonical SMILES: Cl[13C](=O)c1ccccc1[13C](=O)Cl
• InChI: InChI=1S/C8H4Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H/i7+1,8+1
• InChIKey: FYXKZNLBZKRYSS-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2-dicarbonyl dichloride
• IUPAC Traditional name: phthaloyl chloride
• Synonyms: Phthaloyl chloride-2,2′-13C2; 邻苯二甲酰氯-2,2′-13C2

Database IDs

• MDL Number: MFCD00084050
• PubChem SID: 162229387
• PubChem CID: 71309091

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: 17.937393 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6-12 °C(lit.)
• Boiling Point: 269-271 °C(lit.)
• Density: 1.423 g/mL at 25 °C
• Mass Shift: M+2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 204.99 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C6Cl2O2

DETAILS

Sigma Aldrich - 604151

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.