Methyl 6-Bromohexanoate

HCID 4170292

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기본 정보

CAS: 14273-90-6
표준 SMILES: COC(=O)CCCCCBr
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
분자식: C7H13BrO2
평균 분자량: 209.08 g/mol
단동위원소 질량: 208.00989176

이름 및 식별자

우선 이름: Methyl 6-Bromohexanoate
IUPAC: methyl 6-bromohexanoate
영어명: Methyl 6-bromohexanoate
분자식: C7H13BrO2
분자량: 209.08

이름 및 동의어

Methyl 6-bromohexanoate14273-90-6DTXSID60400224RefChem:157718DTXCID60351080604-307-66-bromohexanoic acid methyl esterMFCD00187528methyl 6-bromo-hexanoateSCHEMBL262856-bromo-hexanoic acid methyl ester6-Bromo-henxanoic acid methyl ester

이름 더 보기

Bromo-6-methylaniline6-Methyl broMide has been6-bromo-2-methylhexanoate6-bromoacetate methyl esterMethyl 6-bromohexanoate 98%Methyl 6-bromohexanoate, 96+%Methyl 6-broMohexanoate, 96+% 5GR

CS-W015176AS-17534SY018348Methyl6-BromohexanoateHexanoic acid, 6-bromo-, methyl estermethyl 6-bromocaproateAMY17985FT-0628687

데이터베이스 식별자

CAS: 14273-90-6
PubChem CID: 4170292
DTXSID: DTXSID60400224
EC Number: 604-307-6
Nikkaji: J26.263C

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 6
무거운 원자 수: 10
형식 전하: 0
복잡도: 93.6

물리화학적 성질

끓는 점: 150 °C/50mmHg · 150°C/50mmHg
밀도: 1.316 · 1.316
굴절률: 1.46 · 1.46
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체
색상: 무색~담황색 투명
InChI: InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCCBr

화학적 성질

Clear colorless to pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

안전 데이터

HS 번호: 29159000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 1건

용도Methyl 6-bromohexanoate serves as an alkylating reagent that reacts with dimethyl iminodiacetate in dry acetonitrile under nitrogen to afford the IDA triester[6]. It also acts as an alkylating agent in the preparation of pyrimidine-based hydroxamic acids, where 2-(alkylthio)pyrimidin-4(3H)-ones are alkylated with the ester and the resulting esters are converted to hydroxamic acids by aminolysis with hydroxylamine[7].