3,6-dichloro-2-methoxy(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 142978
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 226.99336903
• Monoisotopic Mass: 225.98952844
• SMILES: CO[13c]1[13c]([13cH][13cH][13c]([13c]1C(=O)O)Cl)Cl
• Canonical SMILES: CO[13c]1[13c](Cl)[13cH][13cH][13c]([13c]1C(=O)O)Cl
• InChI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: IWEDIXLBFLAXBO-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-2-methoxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 3,6-dichloro-2-methoxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 3,6-Dichloro-2-methoxybenzoic acid-(ring-13C6); Dicamba-(ring-13C6); 3,6-二氯-2-甲氧基苯甲酸-13C6 (环-13C6); 麦草畏-环-13C6

Database IDs

• CAS Number: 1173023-06-7
• MDL Number: MFCD11616810
• PubChem SID: 162237204
• PubChem CID: 53442223

CALCULATED PROPERTIES

• Acid pKa: 2.5424206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17369863
• LogD (pH = 7.4): -0.8282896
• Log P: 2.6812468
• Molar Refractivity: 49.387 cm^3
• Polarizability: 19.130964 Å^3
• Polar Surface Area: 46.53 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: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 226.94 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C2H6Cl2O3

DETAILS

Sigma Aldrich - 705306

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.