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1,3-Benzenedimethanamine,2,4,5,6-tetrachloro-

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Name

1,3-Benzenedimethanamine,2,4,5,6-tetrachloro-

EINECS 241-044-2
CAS No. 16969-06-5 Density 1.546 g/cm3
PSA 52.04000 LogP 4.61820
Solubility N/A Melting Point N/A
Formula C8H8Cl4N2 Boiling Point 369.1 °C at 760 mmHg
Molecular Weight 273.977 Flash Point 177 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 16969-06-5 (2,4,5,6-tetrachloro-m-xylene-alpha,alpha'-diamine) Hazard Symbols N/A
Synonyms

m-Xylene-α,α'-diamine, 2,4,5,6-tetrachloro- (7CI,8CI);2,4,5,6-Tetrachloro-m-xylylenediamine;NSC 100731;2,4,5,6-Tetrachloro-m-xylene-α,α'-diamine;(2,4,5,6-Tetrachlorobenzene-1,3-diyl)dimethanamine;1,3-Bis(aminomethyl)-2,4,5,6-tetrachlorobenzene;1,3-Benzenedimethanamine, 2,4,5,6-tetrachloro- (9CI);

 

1,3-Benzenedimethanamine,2,4,5,6-tetrachloro- Specification

The 1,3-Benzenedimethanamine,2,4,5,6-tetrachloro-, with the CAS registry number 16969-06-5, is also known as 2,4,5,6-Tetrachloro-m-xylene-α,α'-diamine. Its EINECS number is 241-044-2. This chemical's molecular formula is C8H8Cl4N2 and molecular weight is 273.97. What's more, its systematic name is (2,4,5,6-Tetrachlorobenzene-1,3-diyl)dimethanamine. 

Physical properties of 1,3-Benzenedimethanamine,2,4,5,6-tetrachloro- are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.17; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 17.07; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 62.73 cm3; (15)Molar Volume: 177.2 cm3; (16)Polarizability: 24.87×10-24 cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.546 g/cm3; (19)Flash Point: 177 °C; (20)Enthalpy of Vaporization: 61.58 kJ/mol; (21)Boiling Point: 369.1 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C1=C(C(=C(C(=C1Cl)Cl)Cl)CN)Cl)N
(2)InChI: InChI=1S/C8H8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14/h1-2,13-14H2
(3)InChIKey: DVUBTXDOKVCRID-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04556,

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