2-(2,4-dichlorophenoxy)propanoic acid

• ChemBase ID: 21697
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: O(c1c(cc(cc1)Cl)Cl)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: MZHCENGPTKEIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)propanoic acid
• IUPAC Traditional name: (+,-)-dichlorprop; dichlorprop
• Synonyms: 2-(2,4-Dichlorophenoxy)propionic acid solution; Dichloroprop solution; Dichloroprop; 2-(2,4-Dichlorophenoxy)propionic acid; 2,4-DP; Dichlorprop; 2-(2,4-Dichlorophenoxy)propionic acid; Dichlorprop; 2-(2,4-Dichlorophenoxy)propanoic acid; 2-(2,4-Dichlorophenoxy)propionic acid; Dichlorprop; 2,4-滴丙酸; 2-(2,4-二氯苯氧基)丙酸 溶液; 二氯丙烯 溶液; 2-(2,4-二氯苯氧基)丙酸; 2-(2,4-二氯苯氧基)丙酸; 2,4-滴丙酸

Database IDs

• CAS Number: 15165-67-0; 120-36-5
• EC Number: 200-835-2; 204-390-5
• MDL Number: MFCD00002645
• Beilstein Number: 2213812; 6568822
• Merck Index: 143078
• PubChem SID: 160985004; 24899232; 24855840; 24868574; 24869465
• PubChem CID: 8427
• CHEMBL: 573221
• Chemspider ID: 8120
• KEGG ID: C11020
• Wikipedia Title: Dichlorprop

CALCULATED PROPERTIES

• Acid pKa: 2.9482977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5609533
• LogD (pH = 7.4): -0.41000497
• Log P: 3.0704114
• Molar Refractivity: 52.7093 cm^3
• Polarizability: 20.943651 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 720 mg/L at 20°C (R-isomer) in water
• Apperance: white solid
• Melting Point: 110-112 °C(lit.); 112-116°C; 116-120°C (''R''-isomer)
• Flash Point: 2 °C; 35.6 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: UF1050000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 21/22-38-41; R21/22 R38 R41
• Safety Statements: 16-36/37; 26-36/37; S2 S26 S36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H312-H315-H318; H318-H315-H302-H312
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P310-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; 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: 95%; 98%
• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Quality: racemate
• Linear Formula: Cl2C6H3OCH(CH3)CO2H
• Empirical Formula (Hill Notation): C9H8Cl2O3

DETAILS

Sigma Aldrich - 45846

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45436

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH