butyl 2-(2,4-dichlorophenoxy)acetate

• ChemBase ID: 158495
• Molecular Formular: C12H14Cl2O3
• Molecular Mass: 277.14376
• Monoisotopic Mass: 276.03199967
• SMILES: CCCCOC(=O)COc1ccc(cc1Cl)Cl
• Canonical SMILES: CCCCOC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: UQMRAFJOBWOFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-(2,4-dichlorophenoxy)acetate
• IUPAC Traditional name: 2,4-D, butyl ester
• Synonyms: 2,4-D 1-butyl ester; Butyl 2,4-dichlorophenoxyacetate; 2,4-D 1-butyl ester; butyl 2-(2,4-dichlorophenoxy)acetate; 2,4-二氯苯氧乙酸正丁酯; 2,4-滴丁酯; 2,4-滴丁酯

Database IDs

• CAS Number: 94-80-4
• EC Number: 202-364-8
• MDL Number: MFCD00126845
• Beilstein Number: 2056085
• PubChem SID: 162252631; 24869301
• PubChem CID: 7206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9714403
• LogD (pH = 7.4): 3.9714403
• Log P: 3.9714403
• Molar Refractivity: 66.8581 cm^3
• Polarizability: 26.646425 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.651

Safety Information

• RTECS: AG8050000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 26-29-36/37-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14Cl2O3

DETAILS

Sigma Aldrich - 45732

Legal Information
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