1,3-dihydro(3a,4,5,6,7,7a-13C6)-2-benzofuran-1,3-dione

• ChemBase ID: 136180
• Molecular Formular: C8H4O3
• Molecular Mass: 154.07148903
• Monoisotopic Mass: 154.03617302
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)[13c]2[13c]1[13cH][13cH][13cH][13cH]2
• InChI: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: LGRFSURHDFAFJT-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro(3a,4,5,6,7,7a-^1^3C₆)-2-benzofuran-1,3-dione
• IUPAC Traditional name: (3a,4,5,6,7,7a-^1^3C₆)-2-benzofuran-1,3-dione
• Synonyms: Phthalic-13C6 anhydride; 邻苯二甲酸酐-13C6

Database IDs

• MDL Number: MFCD08702831
• PubChem SID: 162230451
• PubChem CID: 71309648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4225837
• LogD (pH = 7.4): 1.4225837
• Log P: 1.4225837
• Molar Refractivity: 37.365 cm^3
• Polarizability: 14.102598 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-134 °C(lit.)
• Boiling Point: 284 °C(lit.)
• Flash Point: 152 °C; 305.6 °F
• Mass Shift: M+6

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 154.01 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C2H4O3

DETAILS

Sigma Aldrich - 603872

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.