2-(2,4-dichlorophenoxy)(1-14C)acetic acid

• ChemBase ID: 132198
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 223.02998199
• Monoisotopic Mass: 221.9726414
• SMILES: c1cc(c(cc1Cl)Cl)OC[14C](=O)O
• Canonical SMILES: O[14C](=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/i8+2
• InChIKey: OVSKIKFHRZPJSS-PPJXEINESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)(1-^1^4C)acetic acid
• IUPAC Traditional name: 2,4-dichlorophenoxy(^1^4C)acetic acid
• Synonyms: 2,4-Dichlorophenoxyacetic acid-carboxy-14C

Database IDs

• CAS Number: 54745-01-6
• MDL Number: MFCD00069592
• PubChem SID: 24894201; 162226475
• PubChem CID: 12271481

CALCULATED PROPERTIES

• Polarizability: 19.130342 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.81042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13017285
• LogD (pH = 7.4): -0.99157256
• Log P: 2.5016472
• Molar Refractivity: 48.2154 cm^3

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 22-37-41-43
• Safety Statements: 26-36/37/39
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-25 mCi per mmol

DETAILS

Sigma Aldrich - D8274

包装
screw-cap bottle