2-Bromoisovaleric acid

2-BROMOISOVALERIC ACID · 2-BROMO-3-METHYLBUTANOIC ACID · 2-broMo acid · 2-BromoisovaL · UNII:M69LGV465C · 2-Bromo-iso-acid · -Bromo-iso-valericacid · A-BROMOISOVALERIC ACID

https://huagongshe.com/ko/chemical/11268

식별자 및 물리적 특성

CAS No.	565-74-2
분자식	C5H9BrO2
평균 분자량	181.03 g/mol
단동위원소 질량	179.97859 g/mol
SMILES	CC(C)C(Br)C(=O)O
InChIKey	UEBARDWJXBGYEJ-UHFFFAOYSA-N
PubChem CID	11268
EC No.	209-291-0
DTXSID	DTXSID30870617

화학 및 물리적 성질

XLogP	1.9
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	8
형식 전하	0
복잡도	90
녹는점	39-42 °C(lit.)
끓는 점	124-126 °C20 mm Hg(lit.)
밀도	1.4210 (rough estimate)
굴절률	1.4790 (estimate)
인화점	107°C
저장 조건	Storage temp. 2-8°C
용해도	알코올에 용해됨(lit.)
물리적 상태	결정질 분말 또는 덩어리
pKa(산도 계수)	3.00±0.10(Predicted)
색상	흰색에서 베이지색
Merck	14,1422
BRN	1721146
유전율	6.5(20.0℃)
InChI	1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
InChIKey	UEBARDWJXBGYEJ-UHFFFAOYSA-N
SMILES	CC(C)C(Br)C(O)=O
NIST	Butanoic acid, 2-bromo-3-methyl-(565-74-2)
EPA	Butanoic acid, 2-bromo-3-methyl- (565-74-2)

화학적 성질

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안전 및 규제

GHS 분류	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (93.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
규제 정보	Chemical: Butanoic acid, 2-bromo-3-methyl-Status: Active Update: 01-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30273
Hazard Classes and Categories	Acute Tox. 4 (100%)Acute Tox. 4 (93.8%)Skin Corr. 1B (100%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	ES8055000
운송 번호(UN)	UN 3261 8/PG 2
관세 코드	29159080
위험 문구(R)	21/22-34
위험 표시	C
안전 문구(S)	26-36/37/39-45
포장분류	III
위험 등급	8Acute Tox. 4 OralSkin Corr. 1B
저장 분류	8A - Combustible corrosive hazardous materials

용도

2-Bromo-3-methylbutyric acid was used to study the conjugation of glutathione (GSH) with (R)-and (S)-α-bromoisovaleric acid (BI) in the rat 1 .

일반 설명

Mechanism of action of methylamine on optically active 2-bromo-3-methylbutyric acid has been investigated.