2,4-dichloro-6-(2-chlorobenzoyl)phenol

• ChemBase ID: 75427
• Molecular Formular: C13H7Cl3O2
• Molecular Mass: 301.55248
• Monoisotopic Mass: 299.9511625
• SMILES: O=C(c1c(cccc1)Cl)c1cc(cc(c1O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)c1ccccc1Cl)O
• InChI: InChI=1S/C13H7Cl3O2/c14-7-5-9(13(18)11(16)6-7)12(17)8-3-1-2-4-10(8)15/h1-6,18H
• InChIKey: NULXTAYCMKNTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(2-chlorobenzoyl)phenol
• IUPAC Traditional name: 2,4-dichloro-6-(2-chlorobenzoyl)phenol
• Synonyms: 2-Hydroxy-2′,3,5-trichlorobenzophenone; 2-Hydroxy-2',3,5-trichlorobenzophenone; 2-羟基-2′,3,5-三氯二苯甲酮

Database IDs

• CAS Number: 99585-49-6
• MDL Number: MFCD02682996
• PubChem SID: 162040345; 24878592
• PubChem CID: 2736615

CALCULATED PROPERTIES

• Acid pKa: 6.1521554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.50467
• LogD (pH = 7.4): 4.381941
• Log P: 5.5911674
• Molar Refractivity: 73.0288 cm^3
• Polarizability: 28.287865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90-93 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Cl2C6H2(OH)COC6H4Cl

DETAILS

Sigma Aldrich - 542237

Packaging
5 g in glass bottle