Ethyl 4-iodobenzoate

HCID 142891CAS 51934-41-9

기본 정보

표준 SMILES: CCOC(=O)c1ccc(I)cc1
InChIKey: YCBJOQUNPLTBGG-UHFFFAOYSA-N
분자식: C9H9IO2
평균 분자량: 276.07 g/mol
단동위원소 질량: 275.96472753

이름 및 식별자

우선 이름: Ethyl 4-iodobenzoate
IUPAC: ethyl 4-iodobenzoate
영어명: Ethyl 4-iodobenzoate
분자식: C9H9IO2
분자량: 276.07

이름 및 동의어

Ethyl 4-iodobenzoate51934-41-9DTXSID0049311DTXCID502926752J05H935TYCBJOQUNPLTBGG-UHFFFAOYSA-BENZOIC ACID, 4-IODO-, ETHYLESTERRefChem:595453429-550-3610-760-0InChI=1/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3p-Iodobenzoic acid ethyl ester

이름 더 보기

Ethyl-4-zodabenzoateETHY1-4-IODOBENZOATE4-Iodobenzoic acid ethylIBEETHYL 4-IODOBENEthyl 4-IodobenzoETHYL 4-IODOBENZENERARECHEM AL BI 0710

ethyl p-iodobenzoate4-Iodobenzoic Acid Ethyl Ester4-iodo-benzoic acid ethyl esterBenzoic acid, 4-iodo-, ethyl esterethyl-4 iodobenzoateethyl 4-iodo-benzoateEthyl -4-iodobenzoateMFCD00017344

데이터베이스 식별자

CAS: 51934-41-9
PubChem CID: 142891
DTXSID: DTXSID0049311
ChEMBL: CHEMBL3185411
UNII: 52J05H935T
EC Number: 429-550-3、610-760-0
Nikkaji: J47.219K

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 151

실험 및 물리화학적 성질

SpringerMaterials PropertiesDiamagnetic susceptibility

물리화학적 성질

녹는점: 267 °C · 267 °C
끓는 점: 281 · 281-283 °C
밀도: 1.641 g/mL · 1.641 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5880(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, 디클로로메탄, 에틸아세테이트, 헥산에 용해됨
물리적 상태: 액체
Specific Gravity: 1.66 · 1.66
색상: 무색~황색으로 투명함
수용성: 불용성
BRN: 2208568 · 2208568
InChI: 1S/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey: YCBJOQUNPLTBGG-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(I)cc1
NIST: 4 · Ethyl 4-iodobenzoate(51934-41-9)

화학적 성질

Light Yellow Oil

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (22.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

유해성 정보

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4370

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

Skin Irrit. 2 (22.4%)

안전 데이터

wgk: 3
ridadr: UN 3082 9/PG 3
HS 번호: 29163990
risk_code: 51/53-36/37/38
hazard_code: N,Xi,C
safety_code: 61-24/25
위험 등급: IRRITANT, LIGHT SENSITIVE
F 고인화성물질: 8
위험 참고 사항: Irritant
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Ethyl 4-iodobenzoate can be used in the synthesis of biphenyl derivatives via Negishi cross coupling with the intermediates of the type ArMg(tmp)·2LiCl (tmp = trimethylolpropane). It can also be used as a starting material in the synthesis of p-carbomethoxyphenylmagnesium bromide, a polyfunctional organometallic reagent that can be used as building block in the synthesis of complex target molecules.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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