(1R,2R)-cyclobutane-1,2-dicarbonitrile

• ChemBase ID: 139170
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: C1C[C@H]([C@@H]1C#N)C#N
• Canonical SMILES: N#C[C@@H]1CC[C@H]1C#N
• InChI: InChI=1S/C6H6N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-2H2/t5-,6-/m0/s1
• InChIKey: CZPLUOCTUPJSIZ-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-cyclobutane-1,2-dicarbonitrile
• IUPAC Traditional name: (1R,2R)-cyclobutane-1,2-dicarbonitrile
• Synonyms: trans-1,2-Dicyanocyclobutane; trans-Cyclobutane-1,2-dicarbonitrile; 反式-1,2-环丁腈; 反式-环丁烷-1,2-二甲腈

Database IDs

• CAS Number: 3211-20-9
• EC Number: 221-722-4
• MDL Number: MFCD00221717
• Beilstein Number: 3195052
• PubChem SID: 24857255; 162233418
• PubChem CID: 6951362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33966142
• LogD (pH = 7.4): 0.33966142
• Log P: 0.33966142
• Molar Refractivity: 28.8424 cm^3
• Polarizability: 10.750273 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37 °C

Safety Information

• RTECS: GU1600000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C6H6N2

DETAILS

Sigma Aldrich - 28691

Packaging
1 g in glass bottle