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1,3-Dibromoadamantane

1,3-Dibromoadamantane structure

CAS No:
876-53-9
Formula:
C10H14Br2
Chemical Name:
1,3-Dibromoadamantane
Synonyms:
NSC 102289;1,3-Dibromoadamantan;Dibromoadamantane,97%;1,3-DIBROMOADAMANTANE;1,3-DIBROMO- ADAMANTINE;Adamantane, 1,3-dibromo-;1,3-DIBROMOTRICYCLO[3.3.1.1(3,7)]DECANE;tricyclo[3.3.1.1~3,7~]decane, 1,3-dibromo-
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

White Solid

1,3-Dibromoadamantane Basic Attributes

Molecular Weight：

294.03

Exact Mass：

291.946198

EC Number：

1533716-785-6

NSC Number：

102289

DSSTox ID：

DTXSID90295483

HScode：

2903890090

Characteristics

PSA：

XLogP3：

3.7

Appearance：

White crystal powder

Density：

1.9±0.1 g/cm3

Melting Point：

108-110 °C(lit.)

Boiling Point：

287.6°C at 760 mmHg

Flash Point：

145.4±19.1 °C

Refractive Index：

1.651

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

1,3-Dibromoadamantane Use and Manufacturing

Methods of Manufacturing

General procedure: The reactions were carried out in glass ampoules (20 mL) or in a pressure microreactor of stainless steel (17 mL). The results of parallel experiments were identical. Into the microreactor (ampoule) in an argon atmosphere was charged 0.3 mmol of Fe(acac)tert-Butyl hypobromite 50 (0.33 mL, freshly prepared and used immediately, 0.05 mmol, 0.1 eq.), adamantane 18 (68 mg, 0.5 mmol), carbon tetrabromide (166 mg, 0.5 mmol, 1 eq.) and dichloromethane (3.13 mL) were added to an oven-dried pressure tube and the reaction mixture was stirred at 40 °C for 90 h in the dark. The reaction mixture was cooled to RT and quenched with aqueous hydrochloric acid (1 M, 5 mL) and extracted with dichloromethane (4 x 10 mL). The organic phases were combined, dried over Na2SO4, filtered and concentrated in vacuo. The yield of adamantane 18 (29percent), 1-bromoadamantane 31 (35percent), 2-bromoadamantane 51 (14percent) and 1, 3-bromoadamantane 52 (11percent) were determined by adding 1, 3, 5-trimethoxybenzene to the crude mixture as an internal standard for 1H-NMR.

Uses

It is a kind of intermediate of photosensitive material, which is widely used in pharmaceutical synthesis.

Computed Properties

Molecular Weight:294.03
XLogP3:3.7
Exact Mass:293.94418
Monoisotopic Mass:291.94623
Heavy Atom Count:12
Complexity:190
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 876-53-9

Grade: Pharmaceutical Grade

Content: 99%

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