1,1-bis(4-chlorophenyl)ethan-1-ol

• ChemBase ID: 158331
• Molecular Formular: C14H12Cl2O
• Molecular Mass: 267.15048
• Monoisotopic Mass: 266.02652036
• SMILES: CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
• Canonical SMILES: CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3
• InChIKey: URYAFVKLYSEINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-bis(4-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: dimite
• Synonyms: 1,1-Bis(4-chlorophenyl)ethanol; Chlorfenethol; 1,1-双(4-氯苯基)乙醇; 杀螨醇

Database IDs

• CAS Number: 80-06-8
• EC Number: 201-246-3
• MDL Number: MFCD00000628
• Beilstein Number: 2505345
• PubChem SID: 162252467; 24861129
• PubChem CID: 6624

CALCULATED PROPERTIES

• Acid pKa: 13.540566
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3400826
• LogD (pH = 7.4): 4.340082
• Log P: 4.3400826
• Molar Refractivity: 71.6055 cm^3
• Polarizability: 27.934347 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)

Safety Information

• RTECS: DC7875000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 36-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Linear Formula: (ClC6H4)2C(CH3)OH

DETAILS

Sigma Aldrich - 34319

Legal Information
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