2,4-dichloro-3,5-dimethylphenol

• ChemBase ID: 85595
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: Clc1c(cc(c(c1C)Cl)C)O
• Canonical SMILES: Clc1c(C)cc(c(c1C)Cl)O
• InChI: InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3
• InChIKey: IYOLBFFHPZOQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3,5-dimethylphenol
• IUPAC Traditional name: 2,4-dichloro-3,5-dimethylphenol
• Synonyms: 2,4-Dichloro-3,5-dimethylphenol; 2,4-Dichloro-3,5-xylenol; 2,4-Dichloro-5-hydroxy-m-xylene; 2,4-Dichloro-3,5-dimethylphenol; 2,4-二氯-3,5-二甲基苯酚

Database IDs

• CAS Number: 133-53-9
• EC Number: 205-109-9
• MDL Number: MFCD00019981
• Beilstein Number: 2209273
• Merck Index: 143076
• PubChem SID: 162072711
• PubChem CID: 8621

CALCULATED PROPERTIES

• Acid pKa: 7.669449
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9017026
• LogD (pH = 7.4): 3.7193336
• Log P: 3.9046125
• Molar Refractivity: 47.7309 cm^3
• Polarizability: 18.248562 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96°C; 95-96°C
• Flash Point: 138°C; 138°C(280°F)

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Store under Argon
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%