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| CAS No.: | 36483-57-5 |
|---|---|
| Name: | Trisbromoneopentyl alcohol |
| Molecular Structure: | |
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| Formula: | C5H9Br3O |
| Molecular Weight: | 324.84 |
| Synonyms: | Tribromoneopentanol;2,2-Bis-(bromomethyl)-3-bromo-1-propanol tribromoneopentyl alcohol;2,2-Dimethylpropan-1-ol, tribromo derivative;TBNPA; |
| EINECS: | 253-057-0 |
| Density: | 2.192 g/cm3 |
| Melting Point: | 62-67 °C |
| Boiling Point: | 254.169 °C at 760 mmHg |
| Flash Point: | 107.518 °C |
| Solubility: | 2 g/L at 25 ºC |
| Appearance: | white solid |
| Risk Codes: | R20/21/22; R36/37/38 |
| PSA: | 20.23000 |
| LogP: | 2.84340 |
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Specification
The Trisbromoneopentyl alcohol, with the CAS registry number 36483-57-5, is also known as 2,2-Dimethylpropan-1-ol, tribromo derivative. Its EINECS number is 253-057-0. This chemical's molecular formula is C5H9Br3O and molecular weight is 324.84. What's more, its systematic name is 1,1,3-Tribromo-2,2-dimethyl-1-propanol. Its classification code is Skin / Eye Irritant. This chemical is used as flame retardant.
Physical properties of Trisbromoneopentyl alcohol are: (1)ACD/LogP: 3.564; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.56; (4)ACD/LogD (pH 7.4): 3.56; (5)ACD/BCF (pH 5.5): 301.06; (6)ACD/BCF (pH 7.4): 295.58; (7)ACD/KOC (pH 5.5): 2069.17; (8)ACD/KOC (pH 7.4): 2031.52; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 49.875 cm3; (15)Molar Volume: 148.217 cm3; (16)Polarizability: 19.772×10-24cm3; (17)Surface Tension: 50.14 dyne/cm; (18)Density: 2.192 g/cm3; (19)Flash Point: 107.518 °C; (20)Enthalpy of Vaporization: 57.107 kJ/mol; (21)Boiling Point: 254.169 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(CBr)C(Br)(Br)O
(2)Std. InChI: InChI=1S/C5H9Br3O/c1-4(2,3-6)5(7,8)9/h9H,3H2,1-2H3
(3)Std. InChIKey: HFRIZVDRQKQDRM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC | inhalation | > 714mg/m3/7H (714mg/m3) | National Technical Information Service. Vol. OTS0528517. | |
| rat | LD50 | oral | 1630mg/kg (1630mg/kg) | KIDNEY, URETER, AND BLADDER: "INFLAMMATION, NECROSIS, OR SCARRING OF BLADDER" KIDNEY, URETER, AND BLADDER: HEMATURIA KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION | National Technical Information Service. Vol. OTS0528517. |