CAS No.40894-00-6,3-Bromo-2,2-dimethyl-1-propanol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	40894-00-6
Name:	3-Bromo-2,2-dimethyl-1-propanol
Article Data:	18

Formula:	C₅H₁₁BrO
Molecular Weight:	167.046
Synonyms:	2,2-Dimethyl-3-bromo-1-propanol;3-Bromo-2,2-dimethylpropanol;3-Bromoneopentylalcohol;NSC 127921;
Density:	1.371 g/cm³
Boiling Point:	189.7 °C at 760 mmHg
Flash Point:	75.6 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	20.23000
LogP:	1.39980

Synthetic route

: 126-30-7
2,2-Dimethyl-1,3-propanediol

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
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

...Expand

: 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

Conditions	Yield
With ethanol; hydrogen bromide

: 6921-35-3
3,3-dimethyloxetane

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With hydrogen bromide for 8h; Heating; Title compound not separated from byproducts;

...Expand

: 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With potassium hydroxide auf dem Wasserbad;

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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