dicyano(methyl)methyl acetate

• ChemBase ID: 147034
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: CC(=O)OC(C)(C#N)C#N
• Canonical SMILES: N#CC(OC(=O)C)(C#N)C
• InChI: InChI=1S/C6H6N2O2/c1-5(9)10-6(2,3-7)4-8/h1-2H3
• InChIKey: OSNAAKXQIFQLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyano(methyl)methyl acetate
• IUPAC Traditional name: dicyano(methyl)methyl acetate
• Synonyms: DAC; α-Acetoxy-α-methylmalononitrile; α,α-Dicyanoethyl acetate; α-乙酰氧基-α-甲基丙二腈; α,α-二氰乙基乙酸酯

Database IDs

• CAS Number: 7790-01-4
• EC Number: 232-195-5
• MDL Number: MFCD00042633
• Beilstein Number: 1763912
• PubChem SID: 24862011; 162241226
• PubChem CID: 24626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0564867
• LogD (pH = 7.4): -0.0564867
• Log P: -0.0564867
• Molar Refractivity: 32.1494 cm^3
• Polarizability: 12.3471365 Å^3
• Polar Surface Area: 73.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)

Safety Information

• RTECS: WW9100000
• European Hazard Symbols: Toxic (T)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: CH3CO2C(CN)2CH3

DETAILS

Sigma Aldrich - 360953

Packaging
5 g in glass bottle