(2H3)acetonitrile

• ChemBase ID: 106241
• Molecular Formular: C2H3N
• Molecular Mass: 41.05192
• Monoisotopic Mass: 41.0265491
• SMILES: CC#N
• Canonical SMILES: CC#N
• InChI: InChI=1S/C2H3N/c1-2-3/h1H3
• InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)acetonitrile
• IUPAC Traditional name: (^2H₃)acetonitrile
• Synonyms: ACETONITRILE-[D₃]; Methyl-d3 cyanide; Trideuteroacetonitrile; Acetonitrile-d3; Acetonitrile-d; 氘代乙腈-D3; 氘代乙腈; 乙腈-D3

Database IDs

• CAS Number: 2206-26-0
• EC Number: 218-616-5
• MDL Number: MFCD00001881
• Beilstein Number: 1740230
• Merck Index: 1470
• PubChem SID: 24848856; 24854209; 24880079; 24862666; 24866667; 24854195; 24867651; 24882111; 24874256; 24858684; 24853968; 24866474; 24868140; 24877783; 24853969; 162087675
• PubChem CID: 123151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.16539685
• LogD (pH = 7.4): -0.16539685
• Log P: -0.16539685
• Molar Refractivity: 11.623 cm^3
• Polarizability: 4.2592 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; Liquid in prescored ampoules, 0.75ml/ampoule
• Boiling Point: 80.7 °C(lit.); 81°C
• Flash Point: 28 °C; 42.8 °F; 5°C(42°F); 6 °C; 82.4 °F
• Density: .844 g/mL at 25 °C; 0.844 g/mL at 25 °C(lit.); 0.863
• Refractive Index: n20/D 1.341(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1648; 1993; UN1648
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2; 3; II
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-26-36/37; 16-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H332-H319; H225-H302 + H312 + H332-H319; H225-H302-H312-H319-H332
• GHS Precautionary statements: P210; P210-P280-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P210-P305 + P351 + P338
• RID/ADR: UN 1648 3/PG 2; UN 1993 3/PG 3

Product Information

• Purity: 99.8%
• Grade: anhydrous
• Isotopic Purity: 96-97 atom % D; 99 atom % D; 99.8 atom % D; 99.95 atom % D; 99.96 atom % D
• Compostion: D2O, 15-20%
• Packaging: pk of 10 × 0.5 mL; pk of 10 × 0.75 mL; pk of 10 × 1 mL; pk of 5 × 0.5 mL
• Impurities: >10 ppm water
• Contains: 0.03 % (v/v) TMS; 0.05 % (v/v) TMS; 1 % (v/v) TMS; 1% TMS
• Linear Formula: CD3CN

DETAILS

MP Biomedicals - 02511705

CD₃CN
Purity: 99.8% D atom
d= 0.84 g/ml
Flammable liquid & poison
UN 1648

Sigma Aldrich - 233323

Packaging
10×0.5, 10×0.75 mL in ampule
25 g in glass bottle
5 g in ampule

Sigma Aldrich - 423106

Packaging
1 pkg in ampule

Sigma Aldrich - 444723

Packaging
1 pkg in ampule

Sigma Aldrich - 530883

包装
1 L in glass bottle

Sigma Aldrich - 441317

Packaging
1 pkg in ampule

Sigma Aldrich - 308714

Packaging
1 pkg in ampule

Sigma Aldrich - 569550

Packaging
10×1 mL in ampule

Sigma Aldrich - 236861

Packaging
1 pkg in ampule
5×1 mL in ampule

Sigma Aldrich - 699543

Application
These solvents have an HOD peak which is less than 1% of the HOH peak to minimize potential exchange with an analyte. "Special HOH" also meet our standard water specifications for NMR solvents.
Packaging
10, 25, 50 g in glass bottle

Sigma Aldrich - 702579

Packaging
pk of 10 x 0.6 mL

Sigma Aldrich - 366544

Packaging
10×0.6 mL in ampule
25, 50 g in glass bottle
5, 10 g in ampule

Sigma Aldrich - 237019

Packaging
1 pkg in ampule

Sigma Aldrich - 151807

Packaging
10×0.6, 10×0.75, 10×1 mL in ampule
100 g in Sure/Seal™
10, 25, 50 g in glass bottle
5, 10 g in ampule

Sigma Aldrich - 418455

Packaging
10mL in prescored ampule, 50mL in screw-cap bottle

Sigma Aldrich - 432814

Packaging
10mL unit packaged in ampules, 50mL unit packaged in screw-cap bottle

Sigma Aldrich - 718289

Packaging
10×0.6 mL in ampule

Sigma Aldrich - 563102

Packaging
1 L in glass bottle

Sigma Aldrich - 233331

Packaging
25, 50 g in glass bottle

Sigma Aldrich - 613134

Packaging
10, 25 g in glass bottle

Sigma Aldrich - 425796

Packaging
1 mL in ampule

Sigma Aldrich - 522147

Packaging
10 g in glass bottle