sodium 2,2-dichloropropanoate

• ChemBase ID: 156583
• Molecular Formular: C3H3Cl2NaO2
• Molecular Mass: 164.95049
• Monoisotopic Mass: 163.94077898
• SMILES: CC(C(=O)[O-])(Cl)Cl.[Na+]
• Canonical SMILES: [O-]C(=O)C(Cl)(Cl)C.[Na+]
• InChI: InChI=1S/C3H4Cl2O2.Na/c1-3(4,5)2(6)7;/h1H3,(H,6,7);/q;+1/p-1
• InChIKey: PDEFQWNXOUGDJR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,2-dichloropropanoate
• IUPAC Traditional name: sodium 2,2-dichloropropanoate
• Synonyms: 2,2-Dichloropropionic acid sodium salt; Dalapon-Na; Sodium 2,2-dichloropropionate; Dalapon-sodium; 2,2-二氯丙酸 钠盐; 2,2-二氯丙酸钠; 达拉朋钠; 达拉朋钠

Database IDs

• CAS Number: 127-20-8
• EC Number: 204-828-5
• MDL Number: MFCD00064199
• Beilstein Number: 3572460
• PubChem SID: 24868894; 162250720
• PubChem CID: 517058

CALCULATED PROPERTIES

• Acid pKa: 2.6257284
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2529217
• LogD (pH = 7.4): -1.970297
• Log P: 1.5351396
• Molar Refractivity: 38.4601 cm^3
• Polarizability: 10.624259 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UF1225000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Linear Formula: CH3CCl2COONa

DETAILS

Sigma Aldrich - 45417

Legal Information
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