cyclohexane-1,4-dicarbonitrile

• ChemBase ID: 112233
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: N#CC1CCC(CC1)C#N
• Canonical SMILES: N#CC1CCC(CC1)C#N
• InChI: InChI=1S/C8H10N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-4H2
• InChIKey: MGWYSXZGBRHJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,4-dicarbonitrile
• IUPAC Traditional name: cyclohexane-1,4-dicarbonitrile
• Synonyms: 1,4-DICYANOCYCLOHEXANE; Cyclohexane-1,4-dicarbonitrile; 环己烷-1,4-二甲腈

Database IDs

• CAS Number: 10534-13-1
• EC Number: 234-097-8
• MDL Number: MFCD00021283
• PubChem SID: 162098213; 24880090
• PubChem CID: 101435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2287987
• LogD (pH = 7.4): 1.2287987
• Log P: 1.2287987
• Molar Refractivity: 38.0444 cm^3
• Polarizability: 14.42203 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C6H10(CN)2

DETAILS

MP Biomedicals - 05223072

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 563323

Packaging
1 g in glass bottle