2,2-dimethylpropanenitrile

• ChemBase ID: 91082
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: N#CC(C)(C)C
• Canonical SMILES: N#CC(C)(C)C
• InChI: InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
• InChIKey: JAMNHZBIQDNHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropanenitrile
• IUPAC Traditional name: pivalonitrile
• Synonyms: Trimethylacetonitrile; 2,2-Dimethylpropionitrile; Pivalonitrile; 2,2-Dimethylpropanenitrile 98%; tert-BUTYL CYANIDE; tert-Butyl cyanide; tert-Cyanobutane; 2-Cyano-2-methylpropane; Pivalonitrile; tert-Butyl cyanide; Trimethylacetonitrile; Pivalonitrile; 新戊腈; 氰化叔丁烷; 三甲基乙腈; 新戊腈

Database IDs

• CAS Number: 630-18-2
• EC Number: 211-133-0
• MDL Number: MFCD00001847
• Beilstein Number: 1361449
• PubChem SID: 162077786; 24900438
• PubChem CID: 12416
• Chemspider ID: 11909
• Wikipedia Title: Pivalonitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6341395
• LogD (pH = 7.4): 1.6341395
• Log P: 1.6341395
• Molar Refractivity: 25.3254 cm^3
• Polarizability: 9.781499 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: 15 - 16°C; 15.50°C (288.65K); 15-16 °C(lit.); 15-16°C; 16-18°C
• Boiling Point: 105-106 °C(lit.); 105-106°C; 105-106°C; 66.85 - 126.85°C (340 - 400 K)
• Flash Point: 39.2 °F; 4 °C; 4°C; 4°C(39°F)
• Density: 0.752; 0.752 g/mL at 25 °C(lit.); 0.757; 752 mg mL^-1
• Refractive Index: 1.377; n20/D 1.377(lit.); n20/D 1.378
• Hydrophobicity(logP): 0.843
• Heat Capacity: 179.37 J K^-1 mol^-1
• Std enthalpy of combustion: -3.2146–-3.2132 MJ mol^-1
• Std enthalpy of formation: -39.9 kJ mol^-1
• Std molar entropy: 232.00 J K^-1 mol^-1

Safety Information

• Storage Warning: Highly Flammable/Toxic/Harmful/Irritant/Lachrymatory
• European Hazard Symbols: Flammable (F); Toxic (T); X
• UN Number: 1993; UN3273
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-36/37/38; 11-23/24/25; R11, R23/24/25
• Safety Statements: 16-36/37/39-45; 26-36/37; S16, S36/37/39, S45
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS skull and crossbones; GHS02; GHS06
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 225, 301, 311, 331; H225-H301-H311-H331; H225-H301-H311-H331-H315-H319-H335
• GHS Precautionary statements: 210, 261, 280, 301+310, 311; P210-P261-P280-P301 + P310-P311; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 98%; 98+%
• Grade: purum
• Linear Formula: (CH3)3CCN

DETAILS

MP Biomedicals - 05209707

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T72001

Packaging
25, 100 g in glass bottle

REFERENCES

• For in situ reaction with vinyl triflates in the synthesis of sterically hindered 2,4,6-trisubstituted pyrimidines, see: Synthesis, 881 (1990); for reaction scheme, see Trifluoromethanesulfonic acid, A10173.