1-(3,5-dichloro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 75288
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: O=C(c1c(c(cc(c1)Cl)Cl)O)C
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H6Cl2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3
• InChIKey: CJFYGRLJDKWMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dichloro-2-hydroxyphenyl)ethanone
• Synonyms: 3',5'-Dichloro-2'-hydroxyacetophenone; 3′,5′-Dichloro-2′-hydroxyacetophenone; 1-(3,5-dichloro-2-hydroxyphenyl)ethanone; 3',5'-Dichloro-2'-hydroxyacetophenone; 3′,5′-二氯-2′-羟基苯乙酮; 3',5'-二氯-2'-羟基苯乙酮

Database IDs

• CAS Number: 3321-92-4
• EC Number: 000-000-0
• MDL Number: MFCD00016417
• Beilstein Number: 1638099
• PubChem SID: 24863961; 162040206
• PubChem CID: 520608

CALCULATED PROPERTIES

• Acid pKa: 7.1533194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0759587
• LogD (pH = 7.4): 2.650414
• Log P: 3.0854173
• Molar Refractivity: 48.0513 cm^3
• Polarizability: 18.523922 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97 °C(lit.); 94-97°C; 95-98°C
• Boiling Point: 132-134 °C/18 mmHg(lit.); 132-134°C/18mm; 132-134°C/18mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: Cl2C6H2(OH)COCH3

DETAILS

Sigma Aldrich - 383392

Packaging
25 g in poly bottle