4-(4-chloro-2-methylphenoxy)butanoic acid

• ChemBase ID: 128224
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: Cc1c(ccc(c1)Cl)OCCCC(=O)O
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: LLWADFLAOKUBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2-methylphenoxy)butanoic acid
• IUPAC Traditional name: MCPB
• Synonyms: MCPB; 4-(4-Chloro-o-tolyloxy)butyric acid; 4-(4-Chloro-2-methylphenoxy)butyric acid; MCPB; 4-(4-氯-2-甲基苯氧基)丁酸; 4-(4-氯-邻甲苯氧基)丁酸; 2 甲 4 氯丁酸

Database IDs

• CAS Number: 94-81-5
• EC Number: 202-365-3
• MDL Number: MFCD00002820
• Beilstein Number: 2215202
• PubChem SID: 24862225; 162222533; 24899181
• PubChem CID: 7207
• Chemspider ID: 6938
• Wikipedia Title: MCPB

CALCULATED PROPERTIES

• Acid pKa: 4.0615845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4862452
• LogD (pH = 7.4): -0.18599083
• Log P: 2.936698
• Molar Refractivity: 57.9062 cm^3
• Polarizability: 22.553087 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: ES8575000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C11H13ClO3

DETAILS

Sigma Aldrich - 36145

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