クロロホルム-d

Chloroform-D

HCID 71583CAS 865-49-6
部分構造検索類似構造を探す

基本情報

標準SMILES
[2H]C(Cl)(Cl)Cl
InChIKey
HEDRZPFGACZZDS-MICDWDOJSA-N
分子式
CHCl3
平均分子量
120.38 g/mol
単同位体質量
118.92065982

概要

Deuterated chloroform is a deuterated compound that is an isotopologue of chloroform in which the hydrogen atom is replaced with deuterium. Commonly used as a solvent in proton NMR spectroscopy. It has a role as a NMR solvent and a non-polar solvent. It is a member of chloromethanes and a deuterated compound.

名称と識別子

優先名称
Chloroform-D
IUPAC
trichloro(deuterio)methane
現地名
クロロホルム-d
英語名
Chloroform-d
分子式
CCl3D
分子量
120.38

名称と別名

Chloroform-D865-49-6deuteriochloroformTrichloromethane-dMethane-d, trichloro-(2H)Chloroformdeuterated chloroformCDCl3Trichloromethane-d1deuterotrichloromethanedeuteriotrichloromethaneUNII-P1NW4885VT
名称をさらに表示
クロロホルム-d 99.6atom%Dクロロホルム-d 99.6atom%D (TMS 1wt%入り)クロロホルム-d 99.8atom%D (0.75ml×10)クロロホルム-d 99.8atom%D (TMS 0.05wt%入り)クロロホルム-d 99.96atom%Dクロロホルム-d 99.96atom%D (0.75ml×10)トリクロロジューテリオメタントリクロロジューテロメタンジューテロクロロホルムジュウテロクロロホルムトリクロロメタン-d1トリクロロ[2H]メタンジューテリオクロロホルムジューテロトリクロロメタン重水素化クロロホルムクロロホルム-d1トリクロロ(2H)メタンジューテリオトリクロロメタンクロロホルム-D1(重水素化率100.0%)クロロホルム-D1(重水素化率99.5%以上) TMS 1VOL%添加CHLOROFORM-D1DEUTEROCHLOROFORMTrichloro(2H)methaneChloroform-d, 99.8 atom % D, anhydrousChloroform-d, 99.8% Isotopic, contains 1% TMS
TRICHLORODEUTERIOMETHANEP1NW4885VTtrichloro((2)H)methaneEINECS 212-742-4CHLOROFORM (CDCL3)CHEBI:85365RefChem:5671212-742-4

データベース識別子

CAS
865-49-6
PubChem CID
71583
DTXSID
DTXSID50904766
ChEBI
CHEBI:85365
UNII
P1NW4885VT
EC Number
212-742-4
Nikkaji
J195.130K

物性

構造計算による物性

XLogP
2.3
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
0
重原子数
4

実験および物理化学的性質

SolventsSolvents -> Chlorinated Aliphatics
Density1.5004 @25 °C
Boiling Point60.9 °C @760 [mm Hg]
Melting Point-64 °C
Physical DescriptionHygroscopic liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点
-63 · -63,5°C
沸点
61 · 61-62°C
比重(密度)
1 · d = 1,5
蒸気圧
211 hPa · 211 hPa (20 °C)
屈折率
20 · n20/D 1.444(lit.)
闪点
62 °C · 62°C

化学的性質

化学的特性colourless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 31.6% (36 of 114) of reports.

Danger

H302 (64.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 114 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Methane-d, trichloro-

Status: Active Update: 14-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19049

Chloroform-D1: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Methane-d, trichloro-: Human health tier I assessment
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; Targets the cardiovascular system, CNS, blood, liver, and kidney; [Sigma-Aldrich MSDS] See Chloroform. See Deuterium.
Hazard Classes and CategoriesAcute Tox. 4 (64.9%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

2.0 [ppm]

64 [ppm]

3200 [ppm]

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk
2
ridadr
UN 1888 6.1/PG 3
毒性
LD50 orally in Rabbit: 695 mg/kg LD50 dermal Rabbit > 3980 mg/kg
PRTR法
第一種指定化学物質
hs_code
28459000
risk_code
22-38-40-48/20/22-48/20-36/38-20/22-63

化学と産業

応用分野 · 4 件

用途NMR測定における試料の溶媒。

説明Deuterated chloroform (CDCl3), also known as chloroform-d, is an excellent everyday solvent choice for scientists who demand exceptional results. Commonly used as a solvent in proton NMR (1H NMR) spectroscopy, chloroform-d can dissolve a vast array of compounds with ease due to its weak polarity. It is often used in combination with methanol-d as a cosolvent. Plus, its low boiling point makes it relatively easy to recover a sample post-NMR analysis or during organic syntheses.

使用Chloroform-d is widely used in the organic solvent for the NMR analysis.

一般的な説明Chloroform-d (Deuterochloroform, CDCl3), deuterated chloroform, is a 100% isotopically enriched NMR (Nuclear Magnetic Resonance) solvent. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity. Quantitaive infrared spectral investigations of carbon-deuterium stretching bands of chloroform-d in various organic solvents have been reported. Raman difference spectroscopic studies of mixtures of chloroform-d and liquid chloroform have been conducted to evaluate frequency shifts in the in the ν1 and ν2 bands of CHCl3 and CDCl3.

調製方法 · 1 件

製造方法On a large-scale, chloroform-d (CDCl3) is synthesized by treatment of a hypochlorite salt with deuterated acetone/ethanol or the reaction between chloral and sodium deuteroxide (NaOD). The NaOD is prepared from the reaction of deuterium oxide (D2O) and sodium metal, which liberate deuterium gas from the reaction mixture; therefore, this reaction has drawbacks, including the danger of explosion of the deuterium gas and high risk for use of metal sodium on larger scales. In order to avoid the above drawbacks, the convenient reaction of sodium peroxide and D2O was used to prepare NaOD.

上流・下流製品情報

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補足説明 · 1 件

定義ChEBI: Deuterated chloroform is a deuterated compound that is an isotopologue of chloroform in which the hydrogen atom is replaced with deuterium. Commonly used as a solvent in proton NMR spectroscopy. It has a role as a non-polar solvent, a NMR solvent and a NMR chemical shift reference compound. It is a deuterated compound and a member of chloromethanes.

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