4-브로모부틸질산염

4-Bromobutyl nitrate

HCID 10420252

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 146563-40-8
표준 SMILES: O=[N+]([O-])OCCCCBr
InChIKey: IKDHVMDABUMCLO-UHFFFAOYSA-N
분자식: C4H8BrNO3
평균 분자량: 198.02 g/mol
단동위원소 질량: 196.96875522

이름 및 식별자

우선 이름: 4-Bromobutyl nitrate
IUPAC: 4-bromobutyl nitrate
현지명: 4-브로모부틸질산염
영어명: 4-bromobutyl nitrate
분자식: C4H8BrNO3
분자량: 198.02

이름 및 동의어

4-bromobutyl NitrateRefChem:520491823-981-4146563-40-84-bromobutylnitrate1-Butanol, 4-bromo-, 1-nitrate4-?Bromo-1-?butanol 1-?Nitrate4-nitrooxybutyl bromideC4H8BrNO34-(Nitrooxy)butyl bromide1-bromo-4-(nitrooxy)butaneSCHEMBL1319845

이름 더 보기

4-브로모부틸질산염SKL1194-Bromo-1-butanol 1-Nitrate

DTXSID90439582IKDHVMDABUMCLO-UHFFFAOYSA-NAKOS040824550DB-218502CS-0498368G33713EN300-19324306F9995-2702

데이터베이스 식별자

CAS: 146563-40-8
PubChem CID: 10420252
DTXSID: DTXSID90439582
EC Number: 823-981-4

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 82.4

물리화학적 성질

끓는 점: 220 · 220.0±23.0 °C(Predicted)
밀도: 1.56 · 1.560±0.06 g/cm3(Predicted)
저장 조건: Refrigerator, under inert atmosphere
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 옅은 노랑
InChI: InChI=1S/C4H8BrNO3/c5-3-1-2-4-9-6(7)8/h1-4H2
InChIKey: IKDHVMDABUMCLO-UHFFFAOYSA-N
SMILES: C(O[N+]([O-])=O)CCCBr

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

응용 분야

용도4-bromobutyl nitrate is an intermediate in synthesizing Latanoprostene Bunod (L177335). It is a derivative of Latanoprost and is used in the treatment of interocular pressure.

제조 방법 · 1건

4-Bromobutyl nitrate is a thermally unstable oily liquid, which is used to obtain nitrooxyalkyl esters of pharmacologically active carboxylic acids (WO 04/020384, WO 04/020385). 4-Bromobutyl nitrate not dissolved in solvents is added to the solution / suspension of pharmacologically active carboxylic acids such as naproxen, ferulic acid, etc. 4-Bromobutyl nitrate is obtained by nitration with a sulfonitizing mixture of 4-bromo-1-hydroxybutane (Chem. Pharm. Bull., 1993, 41, p. 1040). The reaction is carried out by adding 4-bromo-1-hydroxybutane to the crude sulphonating mixture in the absence of solvents or diluents. The reaction is limited to a laboratory scale since the method is potentially explosive due to a sudden increase in temperature and gas production.https://patents.google.com/patent/RU2388746C2/en