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78-77-3

Basic Information
CAS No.: 78-77-3
Name: 1-Bromo-2-methylpropane
Molecular Structure:
Molecular Structure of 78-77-3 (1-Bromo-2-methylpropane)
Formula: C4H9Br
Molecular Weight: 137.04
Synonyms: 1-bromo-2-methyl-propane;Propane,1-bromo-2-methyl-;1-bromo-isobutane;Propane, 1-bromo-2-methyl-;Bromoisobutane;iso-Butyl bromide;Trimethyl bromomethane;1-bromo-2-methyl propane;iso-Butylbromide;Turmeric Colour;1-bromo-2-methyl propane 99%;
EINECS: 201-141-2
Density: 1.26 g/cm3
Melting Point: -119 °C
Boiling Point: 90.7 °C at 760 mmHg
Flash Point: 18.3 °C
Solubility: 0.51 g/L (18 °C) in water
Appearance: clear liquid
Hazard Symbols: FlammableF,IrritantXi
Risk Codes: 11-37-36/37/38
Safety: 16-23-37/39-26
Transport Information: UN 2342 3/PG 2
PSA: 0.00000
LogP: 2.03730
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Consensus Reports

EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

The IUPAC name of this chemical is 1-bromo-2-methylpropane. With the CAS registry number 78-77-3, it is also named as Bromoisobutane; iso-Butyl bromide. The product's categories are organics and alkyl bromide. It is clear liquid which is slightly soluble in water, and miscible with ethanol, ether and other organic solvents. In addition, it is flammable by fire, heat and oxidants. When heated to decomposition it emits toxic fumes of Br-. The storage environment should be ventilate, low-temperature and dry. Keep it separate from oxidant and acid.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 51.78; (6)ACD/BCF (pH 7.4): 51.78; (7)ACD/KOC (pH 5.5): 587; (8)ACD/KOC (pH 7.4): 587; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.436; (13)Molar Refractivity: 28.27 cm3; (14)Molar Volume: 108.1 cm3; (15)Polarizability: 11.2×10-24 cm3; (16)Surface Tension: 24.6 dyne/cm; (17)Enthalpy of Vaporization: 31.33 kJ/mol; (18)Vapour Pressure: 62.9 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 135.988763; (21)MonoIsotopic Mass: 135.988763; (22)Heavy Atom Count: 5.

Preparation of 1-Bromo-2-methylpropane: It can be obtained by 2-isobutoxy-4-methyl-[1,3,2]dioxaborinane with anhyd. AlBr3 in solvent diethyl ether. The yield is 41% and this reaction can get another product 1,3-dibromo-butane. 

  

Uses of 1-Bromo-2-methylpropane: It is used as solvent, organic synthesis and pharmaceutical intermediate. It can react with piperazine to get 1-isobutyl-piperazine. This reaction needs reagent toluene at temperature of 90 °C.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so keep it away from sources of ignition.. And it is irritating to eyes, respiratory system and skin, so people should not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES: BrCC(C)C;
2. InChI: InChI=1/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC50 inhalation 50500mg/m3 (50500mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(4), Pg. 55, 1974.
mouse LD50 intraperitoneal 1660mg/kg (1660mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(12), Pg. 52, 1976.