1-[2,2-dichloro-1-(4-ethylphenyl)ethyl]-4-ethylbenzene

• ChemBase ID: 109139
• Molecular Formular: C18H20Cl2
• Molecular Mass: 307.2574
• Monoisotopic Mass: 306.094206
• SMILES: CCc1ccc(cc1)C(C(Cl)Cl)c1ccc(CC)cc1
• Canonical SMILES: CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl
• InChI: InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3
• InChIKey: QFMDFTQOJHFVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,2-dichloro-1-(4-ethylphenyl)ethyl]-4-ethylbenzene
• IUPAC Traditional name: 1-[2,2-dichloro-1-(4-ethylphenyl)ethyl]-4-ethylbenzene
• Synonyms: Perthan; 1,1-DICHLORO-2,2-bis(p-ETHYLPHENYL) ETHANE; 乙滴涕

Database IDs

• CAS Number: 72-56-0
• EC Number: 200-785-1
• MDL Number: MFCD00045254
• Beilstein Number: 2054366
• PubChem SID: 24899282; 24869130; 162094787
• PubChem CID: 6295

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8182554
• LogD (pH = 7.4): 6.8182554
• Log P: 6.8182554
• Molar Refractivity: 89.6402 cm^3
• Polarizability: 34.37854 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: KH5790000
• 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 1000 mg
• Empirical Formula (Hill Notation): C18H20Cl2

DETAILS

MP Biomedicals - 05209967

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 45615

Legal Information
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