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1,1,3-Tribromoacetone

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Name

1,1,3-Tribromoacetone

EINECS N/A
CAS No. 3475-39-6 Density 2.561 g/cm3
PSA 17.07000 LogP 2.06630
Solubility N/A Melting Point 28-29 °C
Formula C3H3Br3O Boiling Point 266.2 °C at 760 mmHg
Molecular Weight 294.768 Flash Point 115.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3475-39-6 (1,1,3-Tribromoacetone) Hazard Symbols N/A
Synonyms

1,1,3-Tribromo-2-propanone;1,1,3-Tribromoacetone;NSC 233916;

Article Data 12

1,1,3-Tribromoacetone Synthetic route

106-96-7

propargyl bromide

3475-39-6

1,1,3-tribromoacetone

Conditions
ConditionsYield
With Oxone; potassium bromide In water; acetonitrile at 20℃; for 0.5h;89%
26307-21-1

2,2'-diphenoxy-2,2'-azopropane

A

106-41-2

4-bromo-phenol

B

816-39-7

1,3-dibromoroacetone

C

3475-39-6

1,1,3-tribromoacetone

Conditions
ConditionsYield
With bromine In tetrachloromethane; acetonitrile Ambient temperature;A 88%
B n/a
C n/a
62012-16-2

(trimethylsilyl)cyclopropanone

A

2857-97-8

trimethylsilyl bromide

B

3475-39-6

1,1,3-tribromoacetone

Conditions
ConditionsYield
With bromine In dichloromethaneA 70%
B 63%
26307-21-1

2,2'-diphenoxy-2,2'-azopropane

A

106-41-2

4-bromo-phenol

B

816-39-7

1,3-dibromoroacetone

C

3475-39-6

1,1,3-tribromoacetone

D

95-56-7

2-hydroxybromobenzene

Conditions
ConditionsYield
With bromine In tetrachloromethane; acetonitrile Ambient temperature;A 2%
B n/a
C n/a
D 68%
867-54-9

1,1-dibromopropan-2-one

3475-39-6

1,1,3-tribromoacetone

Conditions
ConditionsYield
With bromine; acetic acid
816-39-7

1,3-dibromoroacetone

3475-39-6

1,1,3-tribromoacetone

Conditions
ConditionsYield
With bromine; acetic acid at 90℃;
867-54-9

1,1-dibromopropan-2-one

64-19-7

acetic acid

A

3475-39-6

1,1,3-tribromoacetone

B

3770-98-7

1,1,1-tribromopropan-2-one

Conditions
ConditionsYield
bei der Bromierung;
816-39-7

1,3-dibromoroacetone

64-19-7

acetic acid

A

3475-39-6

1,1,3-tribromoacetone

B

62874-50-4

1,1,1,3-tetrabromo-propan-2-one

Conditions
ConditionsYield
beim Bromieren;
67-64-1

acetone

3475-39-6

1,1,3-tribromoacetone

Conditions
ConditionsYield
With hydrogen bromide; bromine
67-64-1

acetone

A

816-39-7

1,3-dibromoroacetone

B

3475-39-6

1,1,3-tribromoacetone

C

598-31-2

1-bromoacetone

Conditions
ConditionsYield
With pyridinium hydrobromide perbromide In methanol at 20 - 45℃; for 0.25h; Yield given. Yields of byproduct given;

1,1,3-Tribromoacetone Specification

The 1,1,3-Tribromoacetone, with the CAS registry number 3475-39-6, is also known as 2-Propanone, 1,1,3-tribromo-. This chemical's molecular formula is C3H3Br3O and molecular weight is 294.77. Its IUPAC name is called 1,1,3-tribromopropan-2-one.

Physical properties of 1,1,3-Tribromoacetone: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.25; (5)ACD/BCF (pH 5.5): 174.86; (6)ACD/BCF (pH 7.4): 174.86; (7)ACD/KOC (pH 5.5): 1402.55; (8)ACD/KOC (pH 7.4): 1402.55; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 39.13 cm3; (14)Molar Volume: 115 cm3; (15)Surface Tension: 52.8 dyne/cm; (16)Density: 2.561 g/cm3; (17)Flash Point: 115.1 °C; (18)Enthalpy of Vaporization: 50.42 kJ/mol; (19)Boiling Point: 266.2 °C at 760 mmHg; (20)Vapour Pressure: 0.00875 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(=O)C(Br)Br)Br
(2)InChI: InChI=1S/C3H3Br3O/c4-1-2(7)3(5)6/h3H,1H2
(3)InChIKey: FNYCCOFOQIUTIM-UHFFFAOYSA-N

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