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| Name |
Dichlorolawsone |
EINECS | N/A |
| CAS No. | 36417-16-0 | Density | 1.523g/cm3 |
| PSA | 54.37000 | LogP | 3.58680 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C13H8 Cl2 O3 | Boiling Point | 436.8°Cat760mmHg |
| Molecular Weight | 283.111 | Flash Point | 218°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by ingestion and intraperitoneal routes. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−. See also ALLYL COMPOUNDS. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,4-Naphthalenedione,2-(3,3-dichloro-2-propenyl)-3-hydroxy- (9CI); Dichloroallyllawson; Dichloroallyllawsone;NSC 126771; NSC 136592 |
Dichlorolawsone Chemical Properties
Molecule structure of Dichlorolawsone (CAS NO.36417-16-0):
IUPAC Name: 3-(3,3-Dichloroprop-2-enyl)-4-hydroxynaphthalene-1,2-dione
Molecular Weight: 283.10682 g/mol
Molecular Formula: C13H8Cl2O3
Density: 1.523 g/cm3
Boiling Point: 436.8 °C at 760 mmHg
Flash Point: 218 °C
Index of Refraction: 1.653
Molar Refractivity: 68.04 cm3
Molar Volume: 185.7 cm3
Polarizability: 26.97×10-24 cm3
Surface Tension: 62.3 dyne/cm
Enthalpy of Vaporization: 73.08 kJ/mol
Vapour Pressure: 2.11E-08 mmHg at 25 °C
XLogP3-AA: 3
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 17
Exact Mass: 281.98505
MonoIsotopic Mass: 281.98505
Topological Polar Surface Area: 54.4
Heavy Atom Count: 18
Complexity: 447
Canonical SMILES: C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC=C(Cl)Cl)O
InChI: InChI=1S/C13H8Cl2O3/c14-10(15)6-5-9-11(16)7-3-1-2-4-8(7)12(17)13(9)18/h1-4,6,16H,5H2
InChIKey of Dichlorolawsone (CAS NO.36417-16-0): LWQZLQISFLBSGW-UHFFFAOYSA-N
Dichlorolawsone Toxicity Data With Reference
| 1. | oms-mus:leu 6300 nmol/L | CNREA8 Cancer Research. 39 (1979),4868. | ||
| 2. | orl-rat LD50:281 mg/kg | NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 . | ||
| 3. | orl-mus LD50:192 mg/kg | NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 . | ||
| 4. | ipr-mus LD50:37,780 µg/kg | NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 . |
Dichlorolawsone Safety Profile
Poison by ingestion and intraperitoneal routes. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−. See also ALLYL COMPOUNDS.
Dichlorolawsone Specification
Dichlorolawsone (CAS NO.36417-16-0) is also named as 1,4-Naphthoquinone, 2-(3,3-dichloroallyl)-3-hydroxy- ; 2-Hydroxy-3-(3,3-dichloroallyl)-1,4-naphthoquinone ; BRN 1977648 ; DCL ; Dichloroallyl lawsone ; Dichloroallyllawsone ; Dichlorolapachol ; Lawsone, dichlorallyl- ; NSC 126771 .
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