4-(2,4-dichlorophenoxy)butanoic acid

• ChemBase ID: 123494
• Molecular Formular: C10H10Cl2O3
• Molecular Mass: 249.0906
• Monoisotopic Mass: 248.00069954
• SMILES: c1(cc(ccc1OCCCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
• InChIKey: YIVXMZJTEQBPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenoxy)butanoic acid
• IUPAC Traditional name: butyrac
• Synonyms: 4-(2,4-dichlorophenoxy)butanoic acid; 2,4-DB; 2,4-DB; 4-(2,4-Dichlorophenoxy)butyric acid; 4-(2,4-Dichlorophenoxy)butyric acid; 2,4-DB; 4-(2,4-二氯苯氧基)丁酸; 4-(2,4-二氯苯氧基)丁酸

Database IDs

• CAS Number: 94-82-6
• EC Number: 202-366-9
• MDL Number: MFCD00002819
• Beilstein Number: 1976809
• PubChem SID: 24899180; 24868898; 162217847; 24855841
• PubChem CID: 1489
• Chemspider ID: 1444
• KEGG ID: C14404
• Wikipedia Title: 2,4-DB

CALCULATED PROPERTIES

• Acid pKa: 3.5782409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1109796
• LogD (pH = 7.4): -0.32318828
• Log P: 3.027321
• Molar Refractivity: 57.6698 cm^3
• Polarizability: 22.761173 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 46 mg/L in water
• Apperance: Colorless to white crystal
• Melting Point: 117-119 °C; 118-120 °C(lit.)

Safety Information

• RTECS: ES9100000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 25-29-46-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: pkg of 250 mg
• Linear Formula: Cl2C6H3O(CH2)3CO2H

DETAILS

Sigma Aldrich - 45420

Legal Information
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