Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Pyrene,1,3,6,8-tetrachloro- |
EINECS | 201-340-4 |
CAS No. | 81-29-8 | Density | 1.62 g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H6Cl4 | Boiling Point | 487.6 °C at 760 mmHg |
Molecular Weight | 340.036 | Flash Point | 260.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1,3,6,8-Tetrachloropyrene;NSC 93972;3,5,8,10-Tetrachloropyrene; |
Article Data | 11 |
The CAS register number of Pyrene,1,3,6,8-tetrachloro- is 81-29-8. It also can be called as 3,5,8,10-Tetrachloropyrene and the IUPAC name about this chemical is 1,3,6,8-tetrachloropyrene. The molecular formula about this chemical is C16H6Cl4 and the molecular weight is 340.0308.
Physical properties about Pyrene,1,3,6,8-tetrachloro- are: (1)ACD/LogP: 7.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.58; (4)ACD/LogD (pH 7.4): 7.58; (5)ACD/BCF (pH 5.5): 337116.16; (6)ACD/BCF (pH 7.4): 337116.16; (7)ACD/KOC (pH 5.5): 315034.59; (8)ACD/KOC (pH 7.4): 315034.59; (9)Index of Refraction: 1.829; (10)Molar Refractivity: 92.04 cm3; (11)Molar Volume: 209.7 cm3; (12)Polarizability: 36.48x10-24cm3; (13)Surface Tension: 63.9 dyne/cm; (14)Flash Point: 260.4 °C; (15)Enthalpy of Vaporization: 72.48 kJ/mol; (16)Boiling Point: 487.6 °C at 760 mmHg; (17)Vapour Pressure: 3.49E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc4cc(Cl)c2ccc1c(Cl)cc(Cl)c3c1c2c4cc3
(2)InChI: InChI=1/C16H6Cl4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-6H
(3)InChIKey: KNMMEDCCXYQFAX-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C16H6Cl4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-6H
(5)Std. InChIKey: KNMMEDCCXYQFAX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mammal (species unspecified) | LD50 | unreported | 4gm/kg (4000mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 183, 1986. |