2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl acetate

• ChemBase ID: 158071
• Molecular Formular: C10H7Cl5O2
• Molecular Mass: 336.42638
• Monoisotopic Mass: 333.88886786
• SMILES: CC(=O)OC(c1ccc(c(c1)Cl)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: CC(=O)OC(C(Cl)(Cl)Cl)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H7Cl5O2/c1-5(16)17-9(10(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9H,1H3
• InChIKey: FSGNOVKGEXRRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl acetate
• IUPAC Traditional name: 2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl acetate
• Synonyms: 2,2,2-Trichloro-1-(3,4-dichlorophenyl)ethyl acetate; Plifenat; 2,2,2-三氯-1-(3,4-二氯苯基)乙酸乙酯; 三氯杀虫酯

Database IDs

• CAS Number: 21757-82-4
• EC Number: 244-573-7
• MDL Number: MFCD00055478
• Beilstein Number: 6294075
• PubChem SID: 24862558; 162252207
• PubChem CID: 89040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.490034
• LogD (pH = 7.4): 4.490034
• Log P: 4.490034
• Molar Refractivity: 71.2597 cm^3
• Polarizability: 28.047523 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KK5000000
• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H7Cl5O2

DETAILS

Sigma Aldrich - 36569

Legal Information
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