Ethyl 4-bromobenzoate

HCID 22043CAS 5798-75-4

기본 정보

표준 SMILES: CCOC(=O)c1ccc(Br)cc1
InChIKey: XZIAFENWXIQIKR-UHFFFAOYSA-N
분자식: C9H9BrO2
평균 분자량: 229.07 g/mol
단동위원소 질량: 227.97859

이름 및 식별자

우선 이름: Ethyl 4-bromobenzoate
IUPAC: ethyl 4-bromobenzoate
영어명: Ethyl 4-bromobenzoate
분자식: C9H9BrO2
분자량: 229.07

이름 및 동의어

Ethyl 4-bromobenzoate4-Bromobenzoic Acid Ethyl EsterETHYL P-BROMOBENZOATEBenzoic acid, 4-bromo-, ethyl esterEthyl-4-bromobenzoate4-Carbethoxyphenyl bromide4-Bromobenzoic acid, ethyl esterUNII-58G35541Q14-(Ethoxycarbonyl)-1-bromobenzeneEINECS 227-347-2NSC 67387NSC-67387

이름 더 보기

RARECHEM AL BI 0075Ethyl 4-bromobenzoate 98%Ethyl 4-Bromobenzoate >Ethyl 4-bromobenzoate 99+%Ethyl 4-bromobenzoate, 98+%4-bromo-benzoicaciethylester4-(Ethoxycarbonyl)phenyl bromide

AI3-1108658G35541Q1DTXSID9064005P-BROMOBENZOIC ACID ETHYL ESTER4-BROMOBENZOIC ACID ETHYL ESTER [MI]RefChem:138756DTXCID5042291227-347-2

데이터베이스 식별자

CAS: 5798-75-4
PubChem CID: 22043
DTXSID: DTXSID9064005
UNII: 58G35541Q1
EC Number: 227-347-2
Nikkaji: J218.059F

물성

구조 계산 물성

XLogP: 3.5
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

물리화학적 성질

녹는점: 18 °C · 18 °C
끓는 점: 131 °C/14 · 131 °C/14 mmHg (lit.)
밀도: 1.403 g/mL · 1.403 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.544(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange
Specific Gravity: 1.403 · 1.403
수용성: 불용성
Merck: 14 · 14,1408
BRN: 1867129 · 1867129
InChI: 1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey: XZIAFENWXIQIKR-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(Br)cc1
NIST: 4 · Benzoic acid, 4-bromo-, ethyl ester(5798-75-4)
EPA: 4 · Benzoic acid, 4-bromo-, ethyl ester (5798-75-4)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3082 9 / PGIII
HS 번호: 29163990
risk_code: 36/37/38-51/53
hazard_code: Xi,N
safety_code: 24/25-61
위험 참고 사항: Irritant
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-bromo-, ethyl ester: INACTIVE

응용 분야 · 2건

용도Ethyl 4-bromobenzoate undergoes reduction with potassium diisobutyl-t-butoxyaluminum hydride (PDBBA) at 0°C to yield aldehydes. Reaction of ethyl 4-bromobenzoate and substituted benzyl chloride with zinc dust and a Pd catalyst is reported.

일반 설명Ethyl 4-bromobenzoate is an ester having electron-withdrawing substituent. It undergoes reduction with potassium diisobutyl-t-butoxyaluminum hydride (PDBBA) at 0°C to yield aldehydes. Reaction of ethyl 4-bromobenzoate and substituted benzyl chloride with zinc dust and a Pd catalyst is reported.