2-(4-chlorophenoxy)acetic acid

• ChemBase ID: 28430
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(COc1ccc(Cl)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: SODPIMGUZLOIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)acetic acid
• IUPAC Traditional name: sure-set; CPA; 4-chlorophenoxyacetic acid
• Synonyms: Parachlorophenoxyacetate; 4-Chlorophenoxyacetate; pCPA; 4-Chlorophenoxyacetic acid; CPA; 4-Chlorophenoxyacetic acid; p-Chlorophenoxyacetic acid; 4-CPA; p-CHLOROPHENOXYACETIC ACID; (4-Chlorophenoxy)acetic acid; 4-Hydroxy-2-mercaptopyrimidine; 2-THIOURACIL; (4-Chlorophenoxy)acetic acid; 4-Chlorophenoxyacetic acid; 4-氯苯氧乙酸; 对氯苯氧乙酸; 4-氯苯氧乙酸; 对氯苯氧基乙酸; 4-氯苯氧基乙酸

Database IDs

• CAS Number: 141-90-2; 122-88-3
• EC Number: 205-508-8; 204-581-3
• MDL Number: MFCD00004305
• Beilstein Number: 1211804
• PubChem SID: 24855667; 24892252; 24899213; 160991737; 24868866
• PubChem CID: 26229
• CHEBI ID: 1808
• CHEMBL: 178018
• Chemspider ID: 24438
• KEGG ID: C07088
• Wikipedia Title: 4-Chlorophenoxyacetic_acid

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.139545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43626773
• LogD (pH = 7.4): -1.5578827
• Log P: 1.8976026
• Molar Refractivity: 43.4106 cm^3
• Polarizability: 17.148691 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Apperance: crystalline
• Melting Point: > 300°C; 156-161°C; 157-159 °C(lit.); 157-159°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: AG0175000; YR1575000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; R:22
• Safety Statements: 2; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 97%; 98%; 98+%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Suitability: plant cell culture tested
• Linear Formula: ClC6H4OCH2CO2H
• Empirical Formula (Hill Notation): C8H7ClO3

DETAILS

MP Biomedicals - 02101364

Crystalline
Purity: 98%

MP Biomedicals - 05203253

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02103043

Crystalline
Purity: 97%

Sigma Aldrich - C0413

Application
4-chlorophenoxy acetic acid (4-CPA), a chlorine derivative of phenoxyacetic acid (PA), is a plant growth regulator used as a herbicide.

Sigma Aldrich - 153168

Packaging
500 g in poly bottle

Sigma Aldrich - 25890

Packaging
1 kg in poly bottle
250 g in poly bottle

Sigma Aldrich - 45391

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