5-Bromo-2-chlorobenzoic acid

한글명:5-Bromo-2-chlorobenzoic acid

카스 번호21739-92-4

상품명:5-Bromo-2-chlorobenzoic acid

CBNumberCB9669275

분자식C7H4BrClO2

포뮬러 무게235.46

MOL 파일21739-92-4.mol

화학적 성질

녹는점	154-156 °C (lit.)
끓는 점	324.5±27.0 °C(Predicted)
밀도	1.7312 (rough estimate)
굴절률	1.5590 (estimate)
저장 조건	Sealed in dry,Room Temperature
용해도	2.63g/L
산도 계수 (pKa)	2.49±0.25(Predicted)
물리적 상태	고체
물리적 상태	단단한 모양
색상	황백색의 분말
수용성	물에 용해됨 2.63g/L @20°C.
BRN	2691432
InChI	InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey	FGERXQWKKIVFQG-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC(Br)=CC=C1Cl
CAS 데이터베이스	21739-92-4(CAS DataBase Reference)
NIST	5-Bromo-2-chlorobenzoic acid(21739-92-4)
EPA	Benzoic acid, 5-bromo-2-chloro- (21739-92-4)

위험 및 안전 성명

위험품 표기

위험 카페고리 넘버

36/37/38

안전지침서

26-37/39

WGK 독일

위험 등급

IRRITANT

HS 번호

29163900

NFPA 704:

	0
2		0

그림문자(GHS)

5-Bromo-2-chlorobenzoic acid MSDS

5-Bromo-2-chlorobenzoic acid 화학적 특성, 용도, 생산

개요
5-Bromo-2-chlorobenzoic acid (BCBA) is an organic reagent that can be used in electroinduced dehalogenation reactions. Ag/Cu electrodes exhibit high electrocatalytic activity in the dehalogenation reaction of BCBA. The process is characterised by a sequence of halide excretion and hydrogen addition. Since the bond dissociation energy value of C-Br bond is smaller than that of C-Cl bond, Br-w is more easily released from the benzene ring. As C-Br breaks, BCBA gains electrons and hydrogen to form the intermediate 2-chlorobenzoate. C-Cl then breaks in the same way to give the final product benzoate.
화학적 성질
white to light yellow crystal powder
용도
5-Bromo-2-chlorobenzoic acid was used to evaluate the homogeneity of organic powder. It can be used to produce 2-chloro-5-deuteriobenzoic acid.
Synthesis
4.7g (0.03 mol) of 2-chlorobenzoic acid, 40mL of concentrated sulfuric acid and 0.936g (0.012 mol) of sodium sulfide are sequentially added into a 250mL four-mouth bottle, stirred for 20 minutes at 30 ℃ until the solution is clear, then 5.334g N-bromosuccinimide (0.03 mol) is added, the reaction is continued for 10 minutes at 30 ℃, and then the solution is slowly poured into 80mL ice water bath for crystallization to obtain a crude product of the 5-bromo-2-chlorobenzoic acid. Add the filter cake into a 250mL four-mouth bottle, add 24mL methanol and 36mL water, heat to 60 ℃, naturally cool, and stir for crystallization. Filtration, washing with 20mL of 40% volume fraction aqueous methanol, and drying at 55 ℃ for 6 hours gave 6.001g of a white solid, yield: 85.0%.
참고 문헌
[1] Fen Wang . “The Electroreductive Dehalogenation Reaction of 5-Bromo-2-chlorobenzoic Acid on Dendritic Ag/Cu.” International Journal of Electrochemical Science 10 6 (2015): Pages 5101-5111.

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