bis(2-chlorophenyl)ethane-1,2-dione

• ChemBase ID: 141994
• Molecular Formular: C14H8Cl2O2
• Molecular Mass: 279.11812
• Monoisotopic Mass: 277.99013486
• SMILES: c1ccc(c(c1)C(=O)C(=O)c1ccccc1Cl)Cl
• Canonical SMILES: Clc1ccccc1C(=O)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H
• InChIKey: VOSNNSVWVJFJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chlorophenyl)ethane-1,2-dione
• IUPAC Traditional name: bis(2-chlorophenyl)ethane-1,2-dione
• Synonyms: 2,2'-Dichlorodibenzoyl; 2,2'-Dichlorobenzil; 2,2′-Dichlorobenzil; 2,2'-二氯联苯甲酰

Database IDs

• CAS Number: 21854-95-5
• EC Number: 000-000-0
• MDL Number: MFCD00018263
• Beilstein Number: 2120689
• PubChem SID: 162236226; 24882282
• PubChem CID: 89076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.452816
• LogD (pH = 7.4): 4.452816
• Log P: 4.452816
• Molar Refractivity: 71.6824 cm^3
• Polarizability: 27.489233 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C(lit.); 132-136°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-50/53
• Safety Statements: 26-36-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 97%; 98+%
• Linear Formula: ClC6H4COCOC6H4Cl

DETAILS

Sigma Aldrich - 630012

Packaging
5 g in glass bottle