2-aminoethan-1-ol; 3,6-dichloropyridine-2-carboxylic acid

• ChemBase ID: 158354
• Molecular Formular: C8H10Cl2N2O3
• Molecular Mass: 253.0826
• Monoisotopic Mass: 252.00684755
• SMILES: c1cc(nc(c1Cl)C(=O)O)Cl.C(CO)N
• Canonical SMILES: Clc1ccc(c(n1)C(=O)O)Cl.OCCN
• InChI: InChI=1S/C6H3Cl2NO2.C2H7NO/c7-3-1-2-4(8)9-5(3)6(10)11;3-1-2-4/h1-2H,(H,10,11);4H,1-3H2
• InChIKey: NQQBTWVFKDDVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethan-1-ol; 3,6-dichloropyridine-2-carboxylic acid
• IUPAC Traditional name: clopyralid; ethanolamine
• Synonyms: 3,6-Dichloropyridine-2-carboxylic acid ethanolammonium salt; Clopyralid (2-hydroxyethyl)ammonium; 3,6-二氯吡啶-2-羧酸 乙醇胺盐; 二氯吡啶酸乙醇胺盐

Database IDs

• CAS Number: 57754-85-5
• EC Number: 216-935-4
• MDL Number: MFCD00777778
• PubChem SID: 162252490; 24862503
• PubChem CID: 162839

CALCULATED PROPERTIES

• Acid pKa: 3.2026584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04775728
• LogD (pH = 7.4): -1.217745
• Log P: 2.2272732
• Molar Refractivity: 41.4562 cm^3
• Polarizability: 15.813903 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TJ7500700
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H10Cl2N2O3

DETAILS

Sigma Aldrich - 36529

Legal Information
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