2-methylidenepentanedinitrile

• ChemBase ID: 138720
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: C=C(CCC#N)C#N
• Canonical SMILES: N#CCCC(=C)C#N
• InChI: InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2
• InChIKey: NGCJVMZXRCLPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidenepentanedinitrile
• IUPAC Traditional name: 2-methylidenepentanedinitrile
• Synonyms: 2-Methyleneglutaronitrile; 2-Methylenepentanedinitrile; 2-亚甲基戊二腈

Database IDs

• CAS Number: 1572-52-7
• EC Number: 216-391-8
• MDL Number: MFCD00001869
• PubChem SID: 24847674; 162232971
• PubChem CID: 74080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7799578
• LogD (pH = 7.4): 0.7799578
• Log P: 0.7799578
• Molar Refractivity: 30.4745 cm^3
• Polarizability: 11.225093 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -9.6 °C(lit.)
• Boiling Point: 254 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.976 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: 95+%; 99%
• Linear Formula: NCCH2CH2C(=CH2)CN

DETAILS

Sigma Aldrich - 125547

Packaging
5 g in glass bottle