CAS 29823-18-5 Ethyl 7-bromoheptanoate (HCID 122490)

이름 및 식별자

우선 이름: Ethyl 7-bromoheptanoate
IUPAC: ethyl 7-bromoheptanoate
영어명: Ethyl 7-bromoheptanoate
분자식: C9H17BrO2
분자량: 237.13

이름 및 동의어

Ethyl 7-bromoheptanoate7-Bromoheptanoic Acid Ethyl EsterHeptanoic acid, 7-bromo-, ethyl esterM5QR4GAP1SOOBFNDGMAGSNKA-UHFFFAOYSA-EINECS 249-883-6UNII-M5QR4GAP1SEC 249-883-6AI3-36604DTXSID80183961TIANEPTINE SODIUM IMPURITY A [EP IMPURITY]TIANEPTINE SODIUM IMPURITY A (EP IMPURITY)

이름 더 보기

CHEMPACIFIC 43805Ethyl 7-bromoenanthateETHYL W-BROMOHEPTANOATETianeptine EP Impurity A7-Bromo Ethyl heptanoate7-bromo-2-ethylheptanoateTianeptine impurity A CRS

RefChem:138851DTXCID20106452249-883-6InChI=1/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H329823-18-5ETHYL-7-BROMOHEPTANOATEMFCD00037103C9H17BrO2

데이터베이스 식별자

CAS: 29823-18-5
PubChem CID: 122490
DTXSID: DTXSID80183961
UNII: M5QR4GAP1S
EC Number: 249-883-6
Nikkaji: J286.970E

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 8
무거운 원자 수: 12
형식 전하: 0
복잡도: 115

물리화학적 성질

녹는점: 29 °C · 29 °C (lit.)
끓는 점: 112 °C/5 · 112 °C/5 mmHg (lit.)
밀도: 1.217 g/mL · 1.217 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.459(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: Liquid
색상: 무색 내지 거의 무색
InChI: InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey: OOBFNDGMAGSNKA-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CCCCCCBr

화학적 성질

Colorless to pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.9%): 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)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 13-10-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16536

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

안전 데이터

wgk: 3
HS 번호: 2915907098
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Ethyl 7-bromoheptanoate may be used in the following studies:As a starting material in the synthesis of benzyl 7-iodoheptanoate.As one of the reactant in the synthesis of diethyl 7,7′-(2,5-diiodo-1,4-phenylene)bis(oxy)diheptanoate.As one of the reagent in the synthesis of CarnDOD-7C, a carnitine-derived nitrone.As an alkylating agent in the alkylation of ethyl 3-oxoglutarate to form 2-(6-ethoxycarbonylhexyl)-3-oxoglutarate.Synthesis of 1-substituted cyclopentadiene by alkylating lithium cyclopentadienide.5

일반 설명Ethyl 7-bromoheptanoate is a bromoester. It is used as an alkylating agent for organic compounds. It participates in the synthesis of ω-chain shortened prostaglandins.