1-Hexyl-3-methylimidazolium Bromide

• CAS: 85100-78-3
• Catalog Number: ACM85100783
• Category: Imidazolium Ionic Liquids
• Molecular Weight: 247.18
• Molecular Formula: C10H19BrN2
• Synonyms: HMIMBr
• IUPAC Name: 1-hexyl-3-methylimidazol-3-ium;bromide
• Canonical SMILES: CCCCCCN1C=C[N+](=C1)C.[Br-]
• InChI: 1S/C10H19N2.BrH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1
• InChI Key: BGSUDDILQRFOKZ-UHFFFAOYSA-M
• Boiling Point: 395 °C / 6 mmHg
• Melting Point: 38 °C
• Density: 1.23
• Appearance: Colorless to Red to Green clear liquid to slightly cloudy liquid
• Storage: Store under inert gas
• Abbreviation: HMIMBr
• Chemical Formula: [HMIm] Br
• Complexity: 114
• Condition To Avoid: Hygroscopic
• Covalently-Bonded Unit Count: 2
• Exact Mass: 246.07316g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 13
• MDL Number: MFCD03427612
• Monoisotopic Mass: 246.07316g/mol
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• Refractive Index: 1.53
• Rotatable Bond Count: 5
• Signal Word: Warning
• Specific Gravity: 1.39

Custom Q&A

What is the molecular formula of 1-hexyl-3-methylimidazolium bromide?

The molecular formula is C10H19BrN2.

What is the molecular weight of 1-hexyl-3-methylimidazolium bromide?

The molecular weight is 247.18 g/mol.

When was 1-hexyl-3-methylimidazolium bromide created and modified in PubChem?

It was created on 2005-07-19 and last modified on 2023-12-30.

What is the IUPAC name of 1-hexyl-3-methylimidazolium bromide?

The IUPAC name is 1-hexyl-3-methylimidazol-3-ium;bromide.

What is the InChI of 1-hexyl-3-methylimidazolium bromide?

The InChI is InChI=1S/C10H19N2.BrH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1.

What is the canonical SMILES representation of 1-hexyl-3-methylimidazolium bromide?

The canonical SMILES is CCCCCCN1C=C[N+](=C1)C.[Br-].

What is the CAS number of 1-hexyl-3-methylimidazolium bromide?

The CAS number is 85100-78-3.

What is the ChEMBL ID of 1-hexyl-3-methylimidazolium bromide?

The ChEMBL ID is CHEMBL3188437.

How many hydrogen bond donor count does 1-hexyl-3-methylimidazolium bromide have?

It has 0 hydrogen bond donor count.

Is 1-hexyl-3-methylimidazolium bromide a canonicalized compound according to PubChem?

Yes, it is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 111-25-1
• 5587-42-8

• 85100-78-3

Reference: [1]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 103 - 111

Upstream Synthesis Route 2

• 74-83-9
• 33529-01-0

• 85100-78-3

Reference: [1]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 103 - 111
[2]Collection of Czechoslovak Chemical Communications,1985,vol. 50,p. 845 - 853

Downstream Synthesis Route 1

• 85100-78-3

• 304680-35-1

Reference: [1] Asian Journal of Chemistry, 2011, vol. 23, # 1, p. 97 - 99
[2] Angewandte Chemie - International Edition, 2007, vol. 46, # 28, p. 5384 - 5388
[3] Chinese Journal of Catalysis, 2013, vol. 34, # 4, p. 769 - 780
[4] Bulletin of the Chemical Society of Japan, 2016, vol. 89, # 9, p. 1106 - 1128
[5] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2018, vol. 201, p. 134 - 142

* For details of the synthesis route, please refer to the original source to ensure accuracy.