2-(2,3-dichlorophenoxy)acetic acid

• ChemBase ID: 25777
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1(c(OCC(=O)O)cccc1Cl)Cl
• Canonical SMILES: OC(=O)COc1cccc(c1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: RBJIGQRZLITQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorophenoxy)acetic acid
• IUPAC Traditional name: 2,3-dichlorophenoxyacetic acid
• Synonyms: 2,3-D solution; 2,3-Dichlorophenoxyacetic acid; 2,3-DICHLOROPHENOXYACETIC ACID; (2,3-Dichlorophenoxy)acetic acid; 2-(2,3-Dichlorophenoxy)ethanoic acid; (2,3-Dichlorophenoxy)acetic acid 98%; 2,3-Dichlorophenoxyacetic acid; 2,3-D solution; 2,3-D 溶液; 2,3-二氯苯氧乙酸; 2,3-二氯苯氧乙酸; 2,3-D 溶液; 2,3-二氯苯氧基乙酸

Database IDs

• CAS Number: 2976-74-1
• EC Number: 221-022-9; 200-835-2
• MDL Number: MFCD00004299
• Beilstein Number: 1963475
• PubChem SID: 24862928; 160989084
• PubChem CID: 18105

CALCULATED PROPERTIES

• Acid pKa: 2.8076015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13262874
• LogD (pH = 7.4): -0.99179757
• Log P: 2.5016472
• Molar Refractivity: 48.2154 cm^3
• Polarizability: 19.162815 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C; 173-175°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 36/37/38
• Safety Statements: 16-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H6Cl2O3

DETAILS

MP Biomedicals - 05212099

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 36878

Legal Information
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