2,2-bis(4-chlorophenyl)ethan-1-ol

• ChemBase ID: 150934
• Molecular Formular: C14H12Cl2O
• Molecular Mass: 267.15048
• Monoisotopic Mass: 266.02652036
• SMILES: c1cc(ccc1C(CO)c1ccc(cc1)Cl)Cl
• Canonical SMILES: OCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2
• InChIKey: ZVIDYKRNLNAXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: DDOH
• Synonyms: 4,4′-DDOH; 2,2-Bis(4-chlorophenyl)-1-ethanol; 2,2-双(4-氯苯基)-1-乙醇

Database IDs

• CAS Number: 2642-82-2
• EC Number: 220-148-1
• MDL Number: MFCD00004728
• Beilstein Number: 2055080
• PubChem SID: 162245093; 24861835; 24851327
• PubChem CID: 17533

CALCULATED PROPERTIES

• Acid pKa: 15.278704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.201423
• LogD (pH = 7.4): 4.201423
• Log P: 4.201423
• Molar Refractivity: 71.8051 cm^3
• Polarizability: 27.863497 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.)

Safety Information

• RTECS: DA0470000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: (ClC6H4)2CHCH2OH
• Empirical Formula (Hill Notation): C14H12Cl2O

DETAILS

Sigma Aldrich - 188883

Packaging
1 g in glass bottle

Sigma Aldrich - 31091

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH