디메틸클로로말로네이트

Dimethyl chloromalonate

HCID 120070CAS 28868-76-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C(Cl)C(=O)OC
InChIKey: LNBQBURECUEBKZ-UHFFFAOYSA-N
분자식: C5H7ClO4
평균 분자량: 166.56 g/mol
단동위원소 질량: 166.00328638

이름 및 식별자

우선 이름: Dimethyl chloromalonate
IUPAC: dimethyl 2-chloropropanedioate
현지명: 디메틸클로로말로네이트
영어명: Dimethyl chloromalonate
분자식: C5H7ClO4
분자량: 166.56

이름 및 동의어

Dimethyl chloromalonate28868-76-0Dimethyl 2-chloromalonateDTXSID6049018QH3S4XL5PIPropanedioic acid, chloro-, dimethyl esterEINECS 249-275-0DTXCID1028944Propanedioic acid, 2-chloro-, 1,3-dimethyl esterDIMETHYL .ALPHA.-CHLOROMALONATECHLOROPROPANEDIOIC ACID DIMETHYL ESTERMALONIC ACID, CHLORO-, DIMETHYL ESTER

이름 더 보기

디메틸클로로말로네이트CL-DMMAURORA KA-6079Dimethyl chloromaloteChloro-Methyl MalonateEthylsuccinyl monochlorideChlorotwoMethylMalonic aciDiMethyl chloroMalonate 94%ChlorotwoMethylMalonic acidimethyl2-chloropropanedioate

RefChem:588257DIMETHYL ALPHA-CHLOROMALONATE249-275-0dimethyl 2-chloropropanedioate1,3-dimethyl 2-chloropropanedioateMFCD00042837dimethyl chloropropanedioateNCGC00249607-01

데이터베이스 식별자

CAS: 28868-76-0
PubChem CID: 120070
DTXSID: DTXSID6049018
ChEMBL: CHEMBL3185914
UNII: QH3S4XL5PI
EC Number: 249-275-0
Nikkaji: J286.469J

물성

구조 계산 물성

XLogP: 0.9
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 · 105-106 °C/19 mmHg (lit.)
밀도: 1.305 g/mL · 1.305 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.437(lit.)
인화점: 224 °F · 224 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 9.02 · 9.02±0.46(Predicted)
색상: 무색~연황색
BRN: 1768415 · 1768415
InChI: InChI=1S/C5H7ClO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
InChIKey: LNBQBURECUEBKZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(Cl)C(OC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (97.7%): 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 44 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (97.7%)

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
HS 번호: 2917198090
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
F 고인화성물질: 21
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도Dimethyl chloromalonate is suitable for use in the synthesis of 4,5,6-trichloropyrimidine. It may be used in the stereoselective synthesis of highly functionalized nitrocyclopropanes. It may be used in one-pot synthesis of tetra-alkoxycarbonylallylidenetriphenylphosphoranes.

일반 설명Dimethyl chloromalonate (dimethyl 2-chloromalonate) is a dialkyl 2-substituted malonate. Carbanions of dimethyl chloromalonate are reported to react with naphthoquinone derivatives, via vicarious nucleophilic substitution or oxidative nucleophilic substitution of hydrogen processes. Dimethyl chloromalonate is reported to react with hydroquinone and monosubstituted hydroquinones to afford 2-oxido-benzo[b]furan derivatives. Synthesis of dimethyl 2-chloromalonate, via chlorination of dimethyl malonate has been reported.