Isopropyl bromoacetate

HCID 121593

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 29921-57-1
표준 SMILES: CC(C)OC(=O)CBr
InChIKey: JCWLEWKPXYZHGQ-UHFFFAOYSA-N
분자식: C5H9BrO2
평균 분자량: 181.03 g/mol
단동위원소 질량: 179.97859163

이름 및 식별자

우선 이름: Isopropyl bromoacetate
IUPAC: propan-2-yl 2-bromoacetate
영어명: Isopropyl bromoacetate
분자식: C5H9BrO2
분자량: 181.03

이름 및 동의어

Isopropyl bromoacetateAcetic acid, 2-bromo-, 1-methylethyl esterEINECS 249-956-2BrCH2C(O)OCH(CH3)2Isopropyl .alpha.-bromoacetateDTXSID8067529Bromoacetic acid, isopropyl esterRefChem:149811Isopropyl alpha-bromoacetateDTXCID2038100249-956-2JCWLEWKPXYZHGQ-UHFFFAOYSA-N

이름 더 보기

Isopropyl broMoacetate 99%Isopropyl bromoacetate,98%Bromoacetic acid，isopropyl esterbromo-aceticaci1-methylethylesterBromoacetic acid 1-methylethyl ester

29921-57-1propan-2-yl 2-bromoacetateAcetic acid, bromo-, 1-methylethyl esterisopropyl 2-bromoacetateMFCD00009886bromo-acetic acid isopropyl esterbromoacetic acid isopropyl esterPropan-2-yl-2-bromoacetate; Acetic acid, 2-bromo-1-methylethyl ester

데이터베이스 식별자

CAS: 29921-57-1
PubChem CID: 121593
DTXSID: DTXSID8067529
EC Number: 249-956-2
Nikkaji: J249.888J

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 80.5

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

물리화학적 성질

끓는 점: 65 °C · 65 °C (15 mmHg)
밀도: 1.399 g/mL · 1.399 g/mL at 25 °C(lit.)
굴절률: 1.444 · 1.444-1.446
인화점: 113 °C · 113 °C
물리적 상태: 액체
Specific Gravity: 1.399 · 1.399
색상: 무색~황색으로 투명함
InChI: InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
InChIKey: JCWLEWKPXYZHGQ-UHFFFAOYSA-N
SMILES: C(OC(C)C)(=O)CBr
NIST: 2 C · BrCH2C(O)OCH(CH3)2(29921-57-1)
EPA: 1 · Acetic acid, bromo-, 1-methylethyl ester (29921-57-1)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

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

Aggregated GHS information provided per 43 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. 1 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 1760
HS 번호: 29159000
risk_code: 36/37/38-34
hazard_code: Xi,C
safety_code: 37/39-26-45-36/37/39
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationAcetic acid, 2-bromo-, 1-methylethyl ester: ACTIVE

응용 분야

용도Isopropyl bromoacetate has been used in the synthesis of biaryl sulphonamide derivatives. It is also used to synthesize Triisopropylphosphonoacetate and Isopropyl 2-(bis(2,2,2-trifluoroethyl) phosphoryl) acetate.