2-[2-(4-chlorophenyl)-2-phenylacetyl]-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 126535
• Molecular Formular: C23H15ClO3
• Molecular Mass: 374.8164
• Monoisotopic Mass: 374.07097202
• SMILES: Clc1ccc(cc1)C(c1ccccc1)C(=O)C1C(=O)c2ccccc2C1=O
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)C1C(=O)c2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H
• InChIKey: UDHXJZHVNHGCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)-2-phenylacetyl]-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: chlorophacinone
• Synonyms: 2-[2-(4-Chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione; 2-[(p-Chlorophenyl)phenylacetyl]-1,3-indandione; 12-Acetyl-2-(p-chlorophenyl)-2-phenylindan-1,3-dione; 2-Phenyl-p-chlorophenylacetyl-1,3-indandione; 2-[2-Phenyl-2-(4-chlorophenyl)acetyl]-1,3-indandione; Caid; Chlorodiphacinone; Chlorophacinon; Chlorphacinone; Chlorphenacone; Drat; Kaid; LM 91; Liphadione; Raticide; Raticide-Caid; Ratindan 3; Redentin; Rozol; Chlorophacinone; Chlorophacinone; 氯鼠酮

Database IDs

• CAS Number: 3691-35-8
• EC Number: 223-003-0
• MDL Number: MFCD00055360
• Beilstein Number: 2063081
• PubChem SID: 162220867; 24868865
• PubChem CID: 19402
• Chemspider ID: 18286
• KEGG ID: C18514
• Unique Ingredient Identifier: 34Y6E0063Y
• Wikipedia Title: Chlorophacinone

CALCULATED PROPERTIES

• Acid pKa: 4.1176386
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0598454
• LogD (pH = 7.4): 3.311768
• Log P: 5.383594
• Molar Refractivity: 104.603 cm^3
• Polarizability: 40.025337 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: NK5335000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23-27/28-48/24/25-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H331-H372-H410
• GHS Precautionary statements: P261-P264-P273-P280-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C23H15ClO3

DETAILS

Sigma Aldrich - 45390

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C375250

Chlorophacinone (CPN) is an anticoagulant rodenticide widely used to control rodent infestations.

REFERENCES

• Eason, C., et al.: Ecotoxicology, 11, 35 (2002)
• Hegdal, P., et al.: Environ. Toxicol. Chem., 7, 245 (2002)
• Stone, W., et al.: Environ. Contam. Tox., 70, 34 (2002)