methyl 4-(2,4-dichlorophenoxy)butanoate

• ChemBase ID: 43684
• Molecular Formular: C11H12Cl2O3
• Molecular Mass: 263.11718
• Monoisotopic Mass: 262.0163496
• SMILES: c1(cc(ccc1OCCCC(=O)OC)Cl)Cl
• Canonical SMILES: COC(=O)CCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
• InChIKey: NKXSNMCGZZWMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,4-dichlorophenoxy)butanoate
• IUPAC Traditional name: methyl 4-(2,4-dichlorophenoxy)butanoate
• Synonyms: Methyl 4-(2,4-dichlorophenoxy)butyrate; 2,4-DB-methyl ester; Methyl 4-(2,4-dichlorophenoxy)butanoate; 4-(2,4-二氯苯氧基)丁酸甲酯; 2,4-滴丁酸甲酯

Database IDs

• CAS Number: 18625-12-2
• MDL Number: MFCD00142813
• Beilstein Number: 2507525
• PubChem SID: 24862837; 162048447
• PubChem CID: 1490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1732152
• LogD (pH = 7.4): 3.1732152
• Log P: 3.1732152
• Molar Refractivity: 62.4389 cm^3
• Polarizability: 24.820833 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• TSCA Listed: false
• 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, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: >95%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H12Cl2O3

DETAILS

Sigma Aldrich - 31244

Legal Information
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