1-allyl-1H-imidazole
Basic information
- CAS
31410-01-2- Standard SMILES
C=CCn1ccnc1- InChIKey
XLXCHZCQTCBUOX-UHFFFAOYSA-N- Molecular formula
- C6H8N2
- Average molar mass
- 108.14 g/mol
- Monoisotopic mass
- 108.06874826
Names & identifiers
- Preferred name
- 1-allyl-1H-imidazole
- IUPAC
- 1-prop-2-enylimidazole
- English name
- 1-Allylimidazole
- Molecular formula
- C6H8N2
- Molecular weight
- 108.14
Names & synonyms
1-Allylimidazole1-Allyl-1H-imidazole31410-01-21-prop-2-enylimidazole1H-Imidazole, 1-(2-propenyl)-N-AllylimidazoleEINECS 250-618-1M6Y3FS79AQDTXSID301853391AllylimidazoleRefChem:429064DTXCID90107830
Show more names
ALLYL IMIDAZOLEN-allyl decanoate1-ALLYLIMIDAZOLE 97%1-Allylimidazole,97%1-Allylimidazole >1-Prop-2-enylimidazole
250-618-1InChI=1/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,71-(prop-2-en-1-yl)-1H-imidazoleImidazole, 1-allyl-ALLYLIMIDAZOLEMFCD000378941-allyl imidazole1-Allyl-1H-imidazole #
Database identifiers
- CAS
31410-01-2- PubChem CID
- 35794
- DTXSID
DTXSID30185339- UNII
- M6Y3FS79AQ
- EC Number
- 250-618-1
- Nikkaji
- J109.519F
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 80.6
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Imidazoles
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Boiling point
- 40 · 40-42 °C0.1 mm Hg(lit.)
- Density
- 1.003 g/mL · 1.003 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.505(lit.)
- Flash point
- 214 °F · 214 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- 25 °C · Viscous Liquid At 25°C
- pka
- 6.8 · 6.80±0.10(Predicted)
- color
- Yellow to orange
- Water Solubility
- It is soluble in water.
- BRN
- 605953 · 605953
- InChI
- InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryCauses burns; Inhalation causes respiratory tract irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- wgk
- 3
- ridadr
- UN 3267 8/PG 2
- hs_code
- 29332900
- risk_code
- 22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45-25
- hazard_class
- 8
- packing_group
- III
Chemistry & industry
Applications
Uses1-Allylimidazole, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
13 records
Compound notes
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