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3-Bromo-2,2-dimethyl-1-propanol

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Name

3-Bromo-2,2-dimethyl-1-propanol

EINECS N/A
CAS No. 40894-00-6 Density 1.371 g/cm3
PSA 20.23000 LogP 1.39980
Solubility N/A Melting Point N/A
Formula C5H11BrO Boiling Point 189.7 °C at 760 mmHg
Molecular Weight 167.046 Flash Point 75.6 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 40894-00-6 (3-Bromo-2,2-dimethyl-1-propanol) Hazard Symbols IrritantXi
Synonyms

2,2-Dimethyl-3-bromo-1-propanol;3-Bromo-2,2-dimethylpropanol;3-Bromoneopentylalcohol;NSC 127921;

Article Data 18

3-Bromo-2,2-dimethyl-1-propanol Synthetic route

126-30-7

2,2-Dimethyl-1,3-propanediol

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

Conditions
ConditionsYield
With pyridine; bromine; triphenylphosphine In chloroform for 12h; Ambient temperature;88%
Stage #1: 2,2-Dimethyl-1,3-propanediol With hydrogen bromide at 110℃; for 1h;
Stage #2: With acetic acid at 110℃; for 11h;
45%
Stage #1: 2,2-Dimethyl-1,3-propanediol With hydrogen bromide; acetic acid at 110℃; for 12h;
Stage #2: With lithium hydroxide In 1,2-dimethoxyethane; water at 25℃; for 3h;
45%
1003-85-6

5.5-dimethyl-1,3,2-dioxathiane-2-oxide

60-29-7

diethyl ether

phenylmagnesium bromide

A

92-52-4

biphenyl

B

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

C

945-51-7

1,1'-sulfinylbisbenzene

3492-41-9

acetic acid (3-bromo-2,2-dimethyl-1-propyl)ester

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

Conditions
ConditionsYield
With ethanol; hydrogen bromide
6921-35-3

3,3-dimethyloxetane

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

Conditions
ConditionsYield
With hydrogen bromide

tris-dimethylamino-(3-hydroxy-2,2-dimethyl-propoxy)-phosphonium; perchlorate

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

Conditions
ConditionsYield
With butyltriethylammonium hydrogen sulfate In N,N-dimethyl-formamide at 100℃;

tris-dimethylamino-(3-hydroxy-2,2-dimethyl-propoxy)-phosphonium; bromide

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

Conditions
ConditionsYield
In benzene Heating;
64-19-7

acetic acid

126-30-7

2,2-Dimethyl-1,3-propanediol

A

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

B

3492-41-9

acetic acid (3-bromo-2,2-dimethyl-1-propyl)ester

Conditions
ConditionsYield
With hydrogen bromide for 8h; Heating; Title compound not separated from byproducts;
126-30-7

2,2-Dimethyl-1,3-propanediol

A

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

B

3492-41-9

acetic acid (3-bromo-2,2-dimethyl-1-propyl)ester

Conditions
ConditionsYield
With lithium hydroxide; hydrogen bromide; acetic acid 1.) reflux, 8 h, 2.) water, DME, 3 h; Yield given. Multistep reaction;
10035-10-6, 12258-64-9

hydrogen bromide

126-30-7

2,2-Dimethyl-1,3-propanediol

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

Conditions
ConditionsYield
at 100℃;
3-bromo-2.2-dimethyl-propanol-(1)-acetate

3-bromo-2.2-dimethyl-propanol-(1)-acetate

40894-00-6

3-bromo-2,2-dimethyl-propan-1-ol

Conditions
ConditionsYield
With potassium hydroxide auf dem Wasserbad;

3-Bromo-2,2-dimethyl-1-propanol Specification

The CAS register number of 3-Bromo-2,2-dimethyl-1-propanol is 40894-00-6. It also can be called as 1-Propanol,3-bromo-2,2-dimethyl- and the IUPAC name about this chemical is 3-bromo-2,2-dimethylpropan-1-ol. The molecular formula about this chemical is C5H11BrO and molecular weight is 167.04. It belongs to the following product categories, such as Industrial/Fine Chemicals; Alcohols; C2 to C6; Oxygen Compounds and so on.

Physical properties about 3-Bromo-2,2-dimethyl-1-propanol are: (1)ACD/LogP: 1.03; (2)ACD/LogD (pH 5.5): 1.03; (3)ACD/LogD (pH 7.4): 1.03; (4)ACD/BCF (pH 5.5): 3.59; (5)ACD/BCF (pH 7.4): 3.59; (6)ACD/KOC (pH 5.5): 86.82; (7)ACD/KOC (pH 7.4): 86.82; (8)#H bond acceptors: 1; (9)#H bond dnoors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 9.23Å2; (12)Index of Refraction: 1.477; (13)Molar Refractivity: 34.44 cm3; (14)Molar Volume: 121.8 cm3; (15)Polarizability: 13.65x10-24cm3; (16)Surface Tension: 34.4 dyne/cm; (17)Enthalpy of Vaporization: 49.57 kJ/mol; (18)Boiling Point: 189.7 °C at 760 mmHg; (19)Vapour Pressure: 0.153 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-dimethyl-propane-1,3-diol. This reaction will need reagent hydrobromic acid.

Uses of 3-Bromo-2,2-dimethyl-1-propanol: it can be used to produce 3,3-dimethyl-oxetan. This reaction will need reagent aqueous KOH-solution.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(C)(C)CO
(2)InChI: InChI=1/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
(3)InChIKey: KQOQXYPZBYTICM-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
(5)Std. InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N

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