Dimethyl bromomalonate

HCID 70087CAS 868-26-8

기본 정보

표준 SMILES: COC(=O)C(Br)C(=O)OC
InChIKey: NEMOJKROKMMQBQ-UHFFFAOYSA-N
분자식: C5H7BrO4
평균 분자량: 211.01 g/mol
단동위원소 질량: 209.9527708

이름 및 식별자

우선 이름: Dimethyl bromomalonate
IUPAC: dimethyl 2-bromopropanedioate
영어명: Dimethyl bromomalonate
분자식: C5H7BrO4
분자량: 211.01

이름 및 동의어

Dimethyl bromomalonate868-26-8Dimethyl 2-bromomalonatedimethyl 2-bromopropanedioate1,3-dimethyl 2-bromopropanedioatePropanedioic acid, bromo-, dimethyl ester2-Bromo dimethyl malonateNSC-175888D2V5M6E7E6EINECS 212-775-4NSC 175888DTXSID60235811

이름 더 보기

DimethylBromomalonate>Dimethyl bromomalonate ,96%Dimethyl bromomalonate ,98%DiMethyl broMoMalonate, GC 90%Bromomalonic acid dimethyl esterDiMethyl BroMoMalonate, 95.0%(GC)2-Bromomalonic acid dimethyl ester

Propanedioic acid, 2-bromo-, 1,3-dimethyl esterDIMETHYL .ALPHA.-BROMOMALONATEMALONIC ACID, BROMO-, DIMETHYL ESTERRefChem:134228DTXCID90158302DIMETHYL ALPHA-BROMOMALONATE212-775-4NEMOJKROKMMQBQ-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 868-26-8
PubChem CID: 70087
DTXSID: DTXSID60235811
UNII: D2V5M6E7E6
EC Number: 212-775-4
Nikkaji: J195.138F

물성

구조 계산 물성

XLogP: 1
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

물리화학적 성질

끓는 점: 105 · 105-108 °C/11 mmHg (lit.)
밀도: 1.601 g/mL · 1.601 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.460(lit.)
인화점: 230 °F · >230 °F
물리적 상태: 액체
산도 계수 (pKa): 9.25 · 9.25±0.46(Predicted)
색상: 무색투명~연황색
BRN: 971135 · 971135
InChI: 1S/C5H7BrO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
InChIKey: NEMOJKROKMMQBQ-UHFFFAOYSA-N
SMILES: COC(=O)C(Br)C(=O)OC

화학적 성질

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

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
HS 번호: 29171900
risk_code: 34-37
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
F 고인화성물질: 19
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도Dimethyl bromomalonate may be used in the enantioselective synthesis of nitrocyclopropanes.

일반 설명Dimethyl bromomalonate undergoes manganese(III)-promoted free-radical chain addition reaction with olefins, to yield dimethyl 2-bromoalkylmalonates. Organocatalyzed Michael addition of dimethyl bromomalonate to nitrostyrenes to yield synthetically useful nitrocyclopropanes has been reported. Dimethyl bromomalonate reacts readily with arylnitroso compounds to yield the corresponding N-aryl-C,C-dimethoxycarbonylnitrones.