2-(2,4-dichlorophenyl)ethan-1-ol

• ChemBase ID: 146216
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1cc(c(cc1Cl)Cl)CCO
• Canonical SMILES: OCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H8Cl2O/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5,11H,3-4H2
• InChIKey: JIJGKPVJAALUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)ethanol
• Synonyms: 2-(2,4-dichlorophenyl)ethanol; 2,4-Dichlorophenethyl alcohol; 2,4-二氯苯乙醇

Database IDs

• CAS Number: 81156-68-5
• MDL Number: MFCD00192010
• PubChem SID: 162240415; 24864605
• PubChem CID: 2734099

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7026465
• LogD (pH = 7.4): 2.7026465
• Log P: 2.7026465
• Molar Refractivity: 47.2385 cm^3
• Polarizability: 18.323483 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.786339

PROPERTIES

Physical Property

• Boiling Point: 119 °C/0.8 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.321 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.566(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CH2CH2OH

DETAILS

Sigma Aldrich - 394556

Packaging
1, 5 g in glass bottle