1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane

• ChemBase ID: 158319
• Molecular Formular: C6H6Cl8O
• Molecular Mass: 377.73524
• Monoisotopic Mass: 373.79268625
• SMILES: C(C(C(Cl)(Cl)Cl)Cl)OCC(C(Cl)(Cl)Cl)Cl
• Canonical SMILES: ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2
• InChIKey: LNJXZKBHJZAIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane
• IUPAC Traditional name: 1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane
• Synonyms: Bis(2,3,3,3-tetrachloropropyl) ether; S 421; 双(2,3,3,3-四氯丙基)醚

Database IDs

• CAS Number: 127-90-2
• EC Number: 204-870-4
• MDL Number: MFCD00078679
• PubChem SID: 162252455; 24869201
• PubChem CID: 518659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7233753
• LogD (pH = 7.4): 4.7233753
• Log P: 4.7233753
• Molar Refractivity: 70.9485 cm^3
• Polarizability: 27.914398 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 177 °C; 350.6 °F

Safety Information

• RTECS: KN3600000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H6Cl8O

DETAILS

Sigma Aldrich - 45657

Legal Information
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