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| CAS No.: | 563-70-2 |
|---|---|
| Name: | BROMONITROMETHANE |
| Molecular Structure: | |
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| Formula: | CH2BrNO2 |
| Molecular Weight: | 139.936 |
| Synonyms: | Bromonitromethane;Nitrobromomethane;a-Bromonitromethane; |
| EINECS: | 209-258-0 |
| Density: | 1.97 g/cm3 |
| Melting Point: | -28 °C |
| Boiling Point: | 146-148 °C (750 mmHg) |
| Flash Point: | 35.4 °C |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xn, Xi, O
|
| Risk Codes: | 8-36/37/38-20/21/22 |
| Safety: | 36/37/39-26-17 |
| PSA: | 45.82000 |
| LogP: | 1.13870 |
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Specification
The Methane, bromonitro-, with the CAS registry number 563-70-2, is also known as Bromonitromethane, tech.. It belongs to the product categories of Pharmaceutical Intermediates; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. Its EINECS registry number is 209-258-0. This chemical's molecular formula is CH2BrNO2 and molecular weight is 139.9361. Its systematic name is called bromo(nitro)methane. This chemical's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].
Physical properties of Methane, bromonitro-: (1)ACD/LogP: 0.88; (2)ACD/LogD (pH 5.5): 0.867; (3)ACD/LogD (pH 7.4): 0.479; (4)ACD/BCF (pH 5.5): 2.672; (5)ACD/BCF (pH 7.4): 1.094; (6)ACD/KOC (pH 5.5): 69.967; (7)ACD/KOC (pH 7.4): 28.635; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.487; (11)Molar Refractivity: 20.436 cm3; (12)Molar Volume: 71.003 cm3; (13)Surface Tension: 43.765 dyne/cm; (14)Density: 1.971 g/cm3; (15)Flash Point: 35.379 °C; (16)Enthalpy of Vaporization: 38.445 kJ/mol; (17)Boiling Point: 147.472 °C at 760 mmHg; (18)Vapour Pressure: 4.417 mmHg at 25°C.
Preparation: this chemical can be prepared by nitromethane. This reaction will need reagent aq. barium hydroxide solution and bromine.
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Uses of Methane, bromonitro-: it can be used to produce (Z)-b-bromo-b-nitro-styrene at temperature of 60 °C. This reaction will need reagent tri-n-butylarsine with reaction time of 15 hours. The yield is about 60%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: C([N+](=O)[O-])Br
(2)InChI: InChI=1/CH2BrNO2/c2-1-3(4)5/h1H2
(3)InChIKey: DNPRVXJGNANVCZ-UHFFFAOYAY
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | oral | 50uL/kg (0.05mL/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Technical Information Service. Vol. OTS0535672, |