2,3-dichloro-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 123344
• Molecular Formular: C10H4Cl2O2
• Molecular Mass: 227.04356
• Monoisotopic Mass: 225.95883473
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)Cl
• Canonical SMILES: O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl
• InChI: InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
• InChIKey: SVPKNMBRVBMTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: dichlone
• Synonyms: Dichlon; 2,3-Dichloro-1,4-naphthoquinone; 2,3-dichloronaphthalene-1,4-dione; 2,3-Dichloro-1,4-naphthoquinone; Dichlone; 2,3-Dichloro-1,4-naphthoquinone; Dichlon; Dichlone; 二氯萘醌; 2,3-二氯-1,4-萘醌; 2,3-二氯-1,4-萘醌; 二氯萘醌

Database IDs

• CAS Number: 117-80-6
• EC Number: 204-210-5
• MDL Number: MFCD00001677
• Beilstein Number: 1073511
• Merck Index: 143045
• PubChem SID: 24894043; 24868571; 24899127; 162217697; 24862118
• PubChem CID: 8342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2722225
• LogD (pH = 7.4): 2.2722225
• Log P: 2.2722225
• Molar Refractivity: 55.7658 cm^3
• Polarizability: 20.598618 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-195 °C; 193-196°C subl.; 194-197 °C(lit.)
• Boiling Point: 275°C/2mm

Safety Information

• RTECS: QL7525000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/38-50/53
• Safety Statements: 26-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H410; H400-H410-H302-H315-H319
• GHS Precautionary statements: P273-P305 + P351 + P338-P501; P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0%; ≥98.0% (AT); 97%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Description: algaecide
• Quality: for spectrophotometric det. of hydrazides
• Empirical Formula (Hill Notation): C10H4Cl2O2

DETAILS

Sigma Aldrich - D67200

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 45434

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

REFERENCES

• Reagent for the spectrophotometric determination of hydrazides: Anal. Chem., 48, 1536 (1976).