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

• ChemBase ID: 142979
• Molecular Formular: C7H4Cl2O3
• Molecular Mass: 212.96678903
• Monoisotopic Mass: 211.97387838
• SMILES: [13cH]1[13cH][13c]([13c]([13c]([13c]1Cl)C(=O)O)O)Cl
• Canonical SMILES: Cl[13c]1[13cH][13cH][13c]([13c]([13c]1O)C(=O)O)Cl
• InChI: InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: FKIKPQHMWFZFEB-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-2-hydroxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 3,6-dichloro-2-hydroxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 3,6-Dichlorosalicylic acid-(ring-13C6); 3,6-Dichloro-2-hydroxybenzoic acid-(ring-13C6); 3,6-二氯水杨酸-13C6 (环-13C6); 3,6-二氯-2-羟基苯甲酸-环-13C6

Database IDs

• CAS Number: 1173019-34-5
• MDL Number: MFCD11656124
• PubChem SID: 162237205
• PubChem CID: 53442224

CALCULATED PROPERTIES

• Acid pKa: 1.6052201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18847615
• LogD (pH = 7.4): -0.3431478
• Log P: 3.1853528
• Molar Refractivity: 44.9047 cm^3
• Polarizability: 17.25779 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 212.91 by atom % calculation
• Empirical Formula (Hill Notation): 13C6CH4Cl2O3

DETAILS

Sigma Aldrich - 705810

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.