메틸1-브로모사이클로헥산카복실레이트

Methyl 1-bromocyclohexanecarboxylate

HCID 3518593

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3196-23-4
표준 SMILES: COC(=O)C1(Br)CCCCC1
InChIKey: RNWRVPVPLQMTAP-UHFFFAOYSA-N
분자식: C8H13BrO2
평균 분자량: 221.09 g/mol
단동위원소 질량: 220.00989176

이름 및 식별자

우선 이름: Methyl 1-bromocyclohexanecarboxylate
IUPAC: methyl 1-bromocyclohexane-1-carboxylate
현지명: 메틸1-브로모사이클로헥산카복실레이트
영어명: METHYL 1-BROMOCYCLOHEXANECARBOXYLATE
분자식: C8H13BrO2
분자량: 221.09

이름 및 동의어

Methyl 1-bromocyclohexanecarboxylate3196-23-4DTXSID60393248RefChem:812692DTXCID50344108628-309-1methyl 1-bromocyclohexane-1-carboxylateMFCD00134214Methyl1-bromocyclohexanecarboxylatemethyl 1-bromocyclohexanoateSCHEMBL1604408RNWRVPVPLQMTAP-UHFFFAOYSA-N

이름 더 보기

메틸1-브로모사이클로헥산카복실레이트LABOTEST-BB LT00160081Methyl 1-broMocyclohexanecarboxylate 97%METHYL 1-BROMOCYCLOHEXANECARBOXYLATE, 97 %1-Bromocyclohexanecarboxylic acid methyl esterCyclohexanecarboxylic acid, 1-bromo-, methyl ester

DAA19623methyl 1-bromocyclohexane carboxylateSBB057357AKOS015913649DS-6297Methyl 1-bromocyclohexanecarboxylate, 97%CS-0150908ST50997683

데이터베이스 식별자

CAS: 3196-23-4
PubChem CID: 3518593
DTXSID: DTXSID60393248
EC Number: 628-309-1
Nikkaji: J2.844.201G

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 150

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 115 · 115-116 °C/19 mmHg (lit.)
밀도: 1.39 g/mL · 1.39 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.493(lit.)
인화점: 222 °F · 222 °F
저장 조건: 2 · 2-8°C
물리적 상태: liquid
InChI: 1S/C8H13BrO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey: RNWRVPVPLQMTAP-UHFFFAOYSA-N
SMILES: COC(=O)C1(Br)CCCCC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
risk_code: 34-36/37
hazard_code: C
safety_code: 26-27-28-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도Methyl 1-bromocyclohexanecarboxylate may be used in the improved method of preparation of methyl 3-oxo-1-cyclohexene-1-carboxylate. It may be used in the Reformatsky synthesis of 16-aryl-15-oxadispiro[5.1.5.3]hexadecane-7,14-diones.

일반 설명Methyl 1-bromocyclohexanecarboxylate reacts with zinc and substituted chalcones to yield the corresponding spiro-3,4-dihydropyran-2-one derivatives, 3-aryl-5-aryl-2-oxaspiro[5.5]undec-3-en-1-ones. Reformatsky reaction of methyl 1-bromocyclohexanecarboxylate with 2-aryl-2-oxoacetaldehyde is reported. Methyl 1-bromocyclohexanecarboxylate reacts with zinc and amides or methylamides of 3-aryl-2-cyanopropenoic acids to yield 5-aryl-1,3-dioxo-2-azaspiro[5.5]undecane-4-carbonitriles or 5-aryl-2-methyl-1,3-dioxo-2-azaspiro[5.5]undecane-4-carbonitriles.