1-Phenylimidazole
Basic information
- CAS
7164-98-9- Standard SMILES
c1ccc(-n2ccnc2)cc1- InChIKey
SEULWJSKCVACTH-UHFFFAOYSA-N- Molecular formula
- C9H8N2
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.06874826
Overview
1-phenylimidazole is a member of the class of imidazoles that is 1H-imidazole substituted by a phenyl group at position 1. It has a role as a P450 inhibitor. It is a member of benzenes and a member of imidazoles.
Names & identifiers
- Preferred name
- 1-Phenylimidazole
- IUPAC
- 1-phenylimidazole
- English name
- 1-Phenylimidazole
- Molecular formula
- C9H8N2
- Molecular weight
- 144.17
Names & synonyms
1-Phenylimidazole7164-98-9N-PhenylimidazoleDTXSID10221885RefChem:435716DTXCID40144376627-543-11-Phenyl-1H-imidazolePhenylimidazole1H-Imidazole, 1-phenyl-MFCD00041204CHEMBL275066
Show more names
1-Phenylimidazole>1-Phenylimidazole 97%1-Phenylimidazole,97%1-Phenylimidazole ,98%1-Phenyl-1H-imidazole 98%(1H-Imidazol-1-yl)benzene
1H-Imidazole, phenyl-Imidazole, 1-phenyl-N-(phenyl)imidazole1-Phenylimidazole, 97%SCHEMBL4511-Phenyl-1H-imidazole #SCHEMBL63013MLS001074869
Database identifiers
- CAS
7164-98-9- PubChem CID
- 81595
- DTXSID
DTXSID10221885- ChEMBL
CHEMBL275066- ChEBI
CHEBI:232094- EC Number
- 627-543-1
- Nikkaji
- J271.230J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 119
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Solubility19.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 13 °C · 13 °C (lit.)
- Boiling point
- 142 °C/15 · 142 °C/15 mmHg (lit.)
- Density
- 1.14 g/mL · 1.14 g/mL at 25 °C (lit.)
- refractive index
- 1.599 · 1.599-1.601
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 5.45 · 5.45±0.10(Predicted)
- form
- Liquid
- color
- Clear light yellow to yellow
- Specific Gravity
- 1.14 · 1.140
- Water Solubility
- Slightly soluble in water.
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
Warning
H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (87%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29332900
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Uses1-Phenylimidazole is a suitable reagent used to investigate its effect on the citrulline formation by bovine brain nitric-oxide synthase.
General Description1-Phenylimidazole is an imidazole derivative. It induces 7-ethoxyresorufin-O-deethylase (EROD) activity in rainbow trout (Oncorhynchus mykiss) hepatocytes. The S(1)→S(0) transition of 1-phenylimidazole has been investigated in a supersonic jet expansion by resonant two-photon ionization. 1-Phenylimidazole is reported to be inhibitor of calmodulin-dependent nitric-oxide synthase from bovine brain and GHs pituitary cells.
Upstream & downstream products
Upstream raw materials
Related reactions
14 records
Compound notes
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