methyl 4-iodo(1,2,3,4,5,6-13C6)benzoate

• ChemBase ID: 135105
• Molecular Formular: C8H7IO2
• Molecular Mass: 268.00037903
• Monoisotopic Mass: 267.96920649
• SMILES: COC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)I
• Canonical SMILES: COC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)I
• InChI: InChI=1S/C8H7IO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: DYUWQWMXZHDZOR-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo(1,2,3,4,5,6-^1^3C₆)benzoate
• IUPAC Traditional name: methyl 4-iodo(1,2,3,4,5,6-^1^3C₆)benzoate
• Synonyms: Methyl 4-iodobenzoate-(ring-13C6); 4-碘苯甲酸甲酯-环-13C6

Database IDs

• EC Number: 210-597-1
• MDL Number: MFCD04118159
• PubChem SID: 162229380
• PubChem CID: 71309086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9056673
• LogD (pH = 7.4): 2.9056673
• Log P: 2.9056673
• Molar Refractivity: 51.4458 cm^3
• Polarizability: 19.985182 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 267.95 by atom % calculation
• Linear Formula: I13C6H4-CO2CH3

DETAILS

Sigma Aldrich - 604275

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.