(3E)-hex-3-enedinitrile

• ChemBase ID: 107596
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: N#CC/C=C/CC#N
• Canonical SMILES: N#CC/C=C/CC#N
• InChI: InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2
• InChIKey: BSVZXPLUMFUWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-hex-3-enedinitrile; hex-3-enedinitrile
• IUPAC Traditional name: 3-hexenedinitrile
• Synonyms: Dihydromucononitrile; trans-1,4-Dicyano-2-butene; trans-3-Hexenedinitrile; 1,4-DICYANO BUTENE-2; 反-1,4-二氰基-2-丁烯; 反-3-己烯二氰

Database IDs

• CAS Number: 1119-85-3
• EC Number: 214-287-7
• MDL Number: MFCD00001964
• Beilstein Number: 1720228
• PubChem SID: 162095098; 24894157
• PubChem CID: 5324708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.24463044
• LogD (pH = 7.4): 0.24463044
• Log P: 0.24463044
• Molar Refractivity: 31.8142 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: 75-77 °C(lit.)

Safety Information

• RTECS: MP6750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: NCCH2CH=CHCH2CN

DETAILS

MP Biomedicals - 05204295

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D77206

Packaging
5 g in glass bottle