dimethylpropanedinitrile

• ChemBase ID: 149636
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: CC(C)(C#N)C#N
• Canonical SMILES: N#CC(C#N)(C)C
• InChI: InChI=1S/C5H6N2/c1-5(2,3-6)4-7/h1-2H3
• InChIKey: BCMJJXWXMZYZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylpropanedinitrile
• IUPAC Traditional name: dimethylmalononitrile
• Synonyms: Dimethylmalononitrile; 二甲基丙二腈

Database IDs

• CAS Number: 7321-55-3
• MDL Number: MFCD01321253
• PubChem SID: 24870535; 162243799
• PubChem CID: 23742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.883781
• LogD (pH = 7.4): 0.883781
• Log P: 0.883781
• Molar Refractivity: 26.0219 cm^3
• Polarizability: 9.6342945 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33 °C(lit.)
• Boiling Point: 120 °C/33 mmHg(lit.)
• Flash Point: 145.4 °F; 63 °C

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-23/24/25-36/37/38
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2926 4.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2C(CN)2

DETAILS

Sigma Aldrich - 468789

Packaging
5 g in glass bottle