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

• ChemBase ID: 69876
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: C(=O)(C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)C
• InChI: InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3
• InChIKey: XMCRWEBERCXJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)ethanone
• Synonyms: 1-(2,4-dichlorophenyl)ethanone; 2′,4′-Dichloroacetophenone; 2',4'-Dichloroacetophenone; 2',4'-Dichloroacetophenone; 2′,4′-二氯苯乙酮; 2',4'-二氯苯乙酮

Database IDs

• CAS Number: 2234-16-4
• EC Number: 218-780-8
• MDL Number: MFCD00000581
• Beilstein Number: 637819
• PubChem SID: 162035601; 24850737
• PubChem CID: 16693

CALCULATED PROPERTIES

• Acid pKa: 15.5673485
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7389827
• LogD (pH = 7.4): 2.7389827
• Log P: 2.7389827
• Molar Refractivity: 46.0704 cm^3
• Polarizability: 17.860592 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-34°C; 33-34 °C(lit.); 33-34°C
• Boiling Point: 140-150 °C/15 mmHg(lit.); 245-247°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.320
• Refractive Index: 1.5635; n20/D 1.5635(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-52/53; 22-41-52/53
• Safety Statements: 26-36/37-61; 26-39-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H402-H412; H302-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 98%
• Linear Formula: Cl2C6H3COCH3

DETAILS

Sigma Aldrich - 178373

Packaging
25, 100 g in glass bottle