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Chloroform-D

HCID 71583
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
865-49-6
표준 SMILES
[2H]C(Cl)(Cl)Cl
InChIKey
HEDRZPFGACZZDS-MICDWDOJSA-N
분자식
CHCl3
평균 분자량
120.38 g/mol
단동위원소 질량
118.92065982

개요

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.

이름 및 식별자

우선 이름
Chloroform-D
IUPAC
trichloro(deuterio)methane
영어명
Chloroform-d
분자식
CCl3D
분자량
120.38

이름 및 동의어

Chloroform-D865-49-6deuteriochloroformTrichloromethane-dMethane-d, trichloro-(2H)Chloroformdeuterated chloroformCDCl3Trichloromethane-d1deuterotrichloromethanedeuteriotrichloromethaneUNII-P1NW4885VT
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
2.3
극성 표면적
0 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
0
회전 가능 결합 수
0
무거운 원자 수
4
형식 전하
0
복잡도
8

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점
64 °C · −64 °C (−83 °F; 209 K)
끓는 점
61 °C · 61 °C (142 °F; 334 K)
밀도
1.5 g/cm3 · 1.500 g/cm3
증기압
211 hPa · 211 hPa (20 °C)
굴절률
20 · n 20/D 1.444 (lit.)
인화점
does not flash
저장 조건
2 °C · Store at +2°C to +8°C.
용해도
유기 용매, 에틸 아세테이트 및 아세톤과 혼합 가능합니다.
물리적 상태
liquid
색상
Colorless
Specific Gravity
1.505 · 1.505

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

2.0 [ppm]

64 [ppm]

3200 [ppm]

독성 정보

화학 및 산업

응용 분야 · 3건

개요Deuterated 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.

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

일반 설명Chloroform-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.

제조 방법 · 1건

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.

상·하류 제품 정보

상류 원료

Sodium deuteroxide듀테리움 산화물헥사클로로아세톤

관련 반응

112건
반응 기록 만들기
HRID 231965 반응식
HRID 231965용매로uspto-grants-1989_07
HRID 370501 반응식
HRID 370501용매로uspto-grants-1985_07
HRID 370504 반응식
HRID 370504용매로uspto-grants-1985_07
HRID 847470 반응식
HRID 847470용매로uspto-grants-1992_08
HRID 1389181 반응식
HRID 1389181용매로uspto-grants-1981_01
HRID 1632253 반응식
HRID 1632253용매로uspto-grants-1984_10
HRID 1632256 반응식
HRID 1632256용매로uspto-grants-1984_10
HRID 1759364 반응식
HRID 1759364용매로uspto-grants-1982_07
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화합물 노트

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더보기
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수용성
4.6 g/L · 4.6g/L
BRN
1697633 · 1697633
안정성
안정적인. 강염기, 알칼리 금속, 알루미늄, 마그네슘, 강산화제와 호환되지 않습니다.
InChI
1S/CHCl3/c2-1(3)4/h1H/i1D
InChIKey
HEDRZPFGACZZDS-MICDWDOJSA-N
SMILES
[2H]C(Cl)(Cl)Cl
LogP
1.5 · 1.5-1.6 at 20-23℃ and pH9
표면장력
72.3 mN/m · 72.3mN/m at 998.5mg/L and 20℃
EPA
Chloroform-d (865-49-6)

화학적 성질

colourless liquid

Adverse EffectsNeurotoxin - Acute solvent syndrome

안전 데이터

wgk
2
ridadr
UN 1888 6.1/PG 3
독성
LD50 orally in Rabbit: 695 mg/kg LD50 dermal Rabbit > 3980 mg/kg
HS 번호
2845900010
risk_code
22-38-40-48/20/22-48/20-36/38-20/22-63
hazard_code
Xn,T
safety_code
36/37
포장분류
III
위험 등급
6.1
Hazard Classifications
Acute Tox. 3 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1 OralSTOT SE 3
산화칼슘(생석회)

하류 제품

4-Amino-3-formylpyridine
추가 설명 · 1건

정의ChEBI: 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.