methyl 2-(2,4-dichlorophenoxy)propanoate

• ChemBase ID: 158436
• Molecular Formular: C10H10Cl2O3
• Molecular Mass: 249.0906
• Monoisotopic Mass: 248.00069954
• SMILES: CC(C(=O)OC)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C10H10Cl2O3/c1-6(10(13)14-2)15-9-4-3-7(11)5-8(9)12/h3-6H,1-2H3
• InChIKey: SCHCPDWDIOTCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4-dichlorophenoxy)propanoate
• IUPAC Traditional name: methyl 2-(2,4-dichlorophenoxy)propanoate
• Synonyms: Methyl 2-(2,4-dichlorophenoxy)propionate; Dichlorprop-methyl ester; 2-(2,4-二氯苯氧基)丙酸甲酯; 2,4-滴丙酸甲酯

Database IDs

• CAS Number: 57153-17-0
• MDL Number: MFCD00055254
• Beilstein Number: 6059885
• PubChem SID: 162252572; 24868575; 24867909
• PubChem CID: 90988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2163055
• LogD (pH = 7.4): 3.2163055
• Log P: 3.2163055
• Molar Refractivity: 57.4784 cm^3
• Polarizability: 22.997936 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C10H10Cl2O3

DETAILS

Sigma Aldrich - 45437

Legal Information
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