기본 정보
- 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
이름 더 보기
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
물리화학적 성질
- 녹는점
- -63 · -63,5°C
- 끓는 점
- 61 · 61-62°C
- 밀도
- 1 · d = 1,5
- 증기압
- 211 hPa · 211 hPa (20 °C)
- 굴절률
- 20 · n20/D 1.444(lit.)
- 인화점
- 62 °C · 62°C
- 저장 조건
- 2 °C · Store at +2°C to +8°C.
- 용해도
- 유기 용매, 에틸 아세테이트 및 아세톤과 혼합 가능합니다.
- 물리적 상태
- 액체
- 색상
- 흰색에서 베이지색
- Specific Gravity
- 1.505 · 1.505
- 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
안전 및 규제
GHS 분류
GHS Classification
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
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
안전 및 보호
Protective Action Criteria (PAC)
2.0 [ppm]
64 [ppm]
3200 [ppm]
독성 정보
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
- 28459000
- 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
화학 및 산업
응용 분야
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
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
하류 제품
공급사50 곳
추가 설명
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.
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