1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethenyl]benzene

• ChemBase ID: 156206
• Molecular Formular: C14H9Cl3
• Molecular Mass: 283.58026
• Monoisotopic Mass: 281.97698333
• SMILES: c1cc(ccc1/C(=C/Cl)/c1ccc(cc1)Cl)Cl
• Canonical SMILES: Cl/C=C(/c1ccc(cc1)Cl)\c1ccc(cc1)Cl
• InChI: InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H
• InChIKey: LNKQQZFLNUVWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethenyl]benzene
• IUPAC Traditional name: TDEE
• Synonyms: 2-Chloro-1,1-bis(4-chlorophenyl)-ethene; 4,4′-DDMU; 2-氯-1,1-双(4-氯苯基)乙烯

Database IDs

• CAS Number: 1022-22-6
• EC Number: 213-823-7
• MDL Number: MFCD00055275
• Beilstein Number: 1461623
• PubChem SID: 162250344
• PubChem CID: 98491

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.668433
• LogD (pH = 7.4): 5.668433
• Log P: 5.668433
• Molar Refractivity: 83.7082 cm^3
• Polarizability: 28.976013 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: KU7040000
• 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: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H9Cl3

DETAILS

Sigma Aldrich - 35489

Legal Information
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