2-クロロプロパン二酸ジメチル

Dimethyl chloromalonate

HCID 120070

ノート反応

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基本情報

CAS: 28868-76-0
標準SMILES: COC(=O)C(Cl)C(=O)OC
InChIKey: LNBQBURECUEBKZ-UHFFFAOYSA-N
分子式: C5H7ClO4
平均分子量: 166.56 g/mol
単同位体質量: 166.00328638

名称と識別子

優先名称: Dimethyl chloromalonate
IUPAC: dimethyl 2-chloropropanedioate
現地名: 2-クロロプロパン二酸ジメチル
英語名: Dimethyl chloromalonate
分子式: C5H7ClO4
分子量: 166.56

名称と別名

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

名称をさらに表示

2-クロロプロパン二酸ジメチルクロロマロン酸ジメチル2-クロロマロン酸ジメチル1,3-ジメチル 2-クロロプロパンジオアートCL-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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.9
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

沸点: 105 · 105-106 °C/19 mmHg (lit.)
比重(密度): 1.305 g/mL · 1.305 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.437(lit.)
闪点: 224 °F · 224 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: clear liquid
酸解離定数(Pka): 9.02 · 9.02±0.46(Predicted)
色: Colorless to Light yellow
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
CAS データベース: 28868 · 28868-76-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

安全データ

F: 21
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2917198090
risk_code: 34
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用Dimethyl 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.

一般的な説明Dimethyl 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.