CAS 865-49-6 Chloroform-D (HCID 71583)

Overview

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.

Names & identifiers

Preferred name: Chloroform-D
IUPAC: trichloro(deuterio)methane
English name: Chloroform-d
Molecular formula: CCl3D
Molecular weight: 120.38

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 4
Formal charge: 0
Complexity: 8

Experimental & physicochemical properties

SolventsSolvents -> Chlorinated Aliphatics

Density1.5004 @25 °C

Boiling Point60.9 °C @760 [mm Hg]

Melting Point-64 °C

Physical DescriptionHygroscopic liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: -63 · -63,5°C
Boiling point: 61 · 61-62°C
Density: 1 · d = 1,5
vapor pressure: 211 hPa · 211 hPa (20 °C)
refractive index: 20 · n20/D 1.444(lit.)
Flash point: 62 °C · 62°C
storage temp.: 2 °C · Store at +2°C to +8°C.
solubility: Miscible with organic solvents, ethyl acetate and acetone.
form: Liquid
color: White to beige
Specific Gravity: 1.505 · 1.505
Solvent Residual Peak: 1 H · 1H NMR：7.26 ppm (s)13C NMR：77.16±0.03 ppm (t)
Water Solubility: 4.6 g/L · 4.6g/L
Sensitive: Moisture Sensitive
BRN: 1697633 · 1697633
Exposure limits: 10 ppmOSHA: · ACGIH: TWA 10 ppmOSHA: Ceiling 50 ppm(240 mg/m3)NIOSH: IDLH 500 ppm; STEL 2 ppm(9.78 mg/m3)
Stability: Stable. Incompatible with strong bases, alkali metals, aluminium, magnesium, strong oxidizing agents.
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
Surface tension: 72.3 mN/m · 72.3mN/m at 998.5mg/L and 20℃
CAS DataBase Reference: 865 · 865-49-6(CAS DataBase Reference)
FDA UNII: 1 NW4885VT · P1NW4885VT
EPA Substance Registry System: Chloroform-d (865-49-6)
UNSPSC Code: 12142201 · 12142201
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H315-H319-H331-H336-H351-H361d-H372
Precautionary statements: 201 · P201-P301+P312-P302+P352-P304+P340+P311-P305+P351+P338-P308+P313
target organs: Central nervous system, Liver,Kidney
PPE: Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,T
Risk Statements: 22 · 22-38-40-48/20/22-48/20-36/38-20/22-63
Safety Statements: 36 · 36/37
RIDADR: 1888 · UN 1888 6.1/PG 3
WGK Germany: 2 · 2
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 28459000 · 28459000
Hazard Classifications: 3 InhalationAcute · Acute Tox. 3 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1 OralSTOT SE 3
Toxicity: 50 orally · LD50 orally in Rabbit: 695 mg/kg LD50 dermal Rabbit > 3980 mg/kg
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Regulatory Information · 3 items

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%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

2.0 [ppm]

64 [ppm]

3200 [ppm]

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Faceshields, Gloves
wgk: 2
ridadr: UN 1888 6.1/PG 3
hs_code: 28459000
Toxicity: LD50 orally in Rabbit: 695 mg/kg LD50 dermal Rabbit > 3980 mg/kg
risk_code: 22-38-40-48/20/22-48/20-36/38-20/22-63
Signal word: Danger
Symbol(GHS): GHS06,GHS08
hazard_code: Xn,T
safety_code: 36/37
hazard_class: 6.1
packing_group: III
target organs: Central nervous system, Liver,Kidney
Hazard statements: H302-H315-H319-H331-H336-H351-H361d-H372
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1 OralSTOT SE 3
Precautionary statements: P201-P301+P312-P302+P352-P304+P340+P311-P305+P351+P338-P308+P313

Chemistry & industry

Applications · 5 items

DescriptionDeuterated 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.

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

UsesChloroform-d may be used in the synthesis of dichlorofluoromethane-d (DCFM).

UsesLabelled Chloroform, generally in trimethylsilane solution, used in NMR spectroscopy as a solvent. Unlabelled chloroform has been used an an anaesthetic due to its action on the central nervous system .

General DescriptionChloroform-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.

Preparation methods · 1 item

PreparationOn 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.

Upstream & downstream products

Upstream raw materials

Downstream products

4-AMINO-3-FORMYLPYRIDINE

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 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.