5-ethynyl-1-methyl-1H-imidazole

• ChemBase ID: 153052
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: Cn1cncc1C#C
• Canonical SMILES: Cn1cncc1C#C
• InChI: InChI=1S/C6H6N2/c1-3-6-4-7-5-8(6)2/h1,4-5H,2H3
• InChIKey: JFOSWQQRTHDTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-ethynyl-1-methylimidazole
• Synonyms: 5-Ethynyl-1-methyl-1H-imidazole; 5-乙炔基-1-甲基-1H-咪唑

Database IDs

• CAS Number: 71759-92-7
• MDL Number: MFCD04974089
• PubChem SID: 162247192; 24880946
• PubChem CID: 3333106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.32366285
• LogD (pH = 7.4): 0.11752992
• Log P: 0.14928827
• Molar Refractivity: 28.9593 cm^3
• Polarizability: 11.47901 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 °C/25 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.045 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5490(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6N2

DETAILS

Sigma Aldrich - 578711

Packaging
1, 5 g in glass bottle