methyl 4-(4-chloro-2-methylphenoxy)butanoate

• ChemBase ID: 156179
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: Cc1cc(ccc1OCCCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C12H15ClO3/c1-9-8-10(13)5-6-11(9)16-7-3-4-12(14)15-2/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: FWDQLSHRVKQKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chloro-2-methylphenoxy)butanoate
• IUPAC Traditional name: methyl 4-(4-chloro-2-methylphenoxy)butanoate
• Synonyms: Methyl 4-(4-chloro-2-methylphenoxy)butyrate; MCPB-methyl ester; 4-(4-氯-2-甲基苯氧基)丁酸甲酯; MCPB-甲酯

Database IDs

• CAS Number: 57153-18-1
• MDL Number: MFCD00055260
• Beilstein Number: 2461704
• PubChem SID: 162250317
• PubChem CID: 521798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.082592
• LogD (pH = 7.4): 3.082592
• Log P: 3.082592
• Molar Refractivity: 62.6753 cm^3
• Polarizability: 24.628609 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H15ClO3

DETAILS

Sigma Aldrich - 36146

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