Basic information
- Standard SMILES
Oc1ccc(-n2ccnc2)cc1- InChIKey
CYKCUAPYWQDIKR-UHFFFAOYSA-N- Molecular formula
- C9H8N2O
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.06366288
Names & identifiers
- Preferred name
- 1-(p-Hydroxyphenyl)imidazole
- IUPAC
- 4-imidazol-1-ylphenol
- English name
- 4-(IMIDAZOL-1-YL)PHENOL
- Molecular formula
- C9H8N2O
- Molecular weight
- 160.17
Names & synonyms
10041-02-84-(1h-imidazol-1-yl)phenol1-(p-Hydroxyphenyl)imidazoleEINECS 233-121-4DTXSID90143258RefChem:428219DTXCID8065749233-121-44-(Imidazol-1-yl)phenol4-Imidazol-1-yl-phenol4-(1-Imidazolyl)PhenolPhenol, 4-(1H-imidazol-1-yl)-
Show more names
Compound Fr16629p-imidazo-1-ylphenol4-(IMIDAZOL-1-YL)PHENOP-(1-IMIDAZOLYL)PHENOLLABOTEST-BB LT00440917-(IMIDAZOL-1-YL)PHENOLp-(Imidazol-1-yl) phenol
4-imidazol-1-ylphenol1-(4-Hydroxyphenyl)imidazoleMFCD000052814-imidazolylphenol4-(Imidazol-1-yl)phenol, 97%HY-W0003574‐(1H‐imidazol‐1‐yl)phenol (Compound 1)4m5r
Database identifiers
- CAS
10041-02-8- PubChem CID
- 82315
- DTXSID
DTXSID90143258- ChEMBL
CHEMBL275339- EC Number
- 233-121-4
- Nikkaji
- J241.240C
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 38.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 204 · 204-206 °C(lit.)
- Boiling point
- 286.07 °C · 286.07°C (rough estimate)
- Density
- 1.1846 · 1.1846 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Fine Crystalline Powder
- pka
- 9.36 · 9.36±0.26(Predicted)
- color
- Light brown-gray to brown-beige
- BRN
- 509999 · 509999
- InChI
- InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
- InChIKey
- CYKCUAPYWQDIKR-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(N2C=NC=C2)C=C1
- CAS DataBase Reference
- 10041 · 10041-02-8(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-37/39-36/37/39-22
- WGK Germany
- 3 · 3
- HS Code
- 29332990 · 29332990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29332990
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-36/37/39-22
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-(Imidazol-1-yl)phenol was used in evaluation of estrogenicity of phenolic xenoestrogens by Saccharomyces cerevisiae-based Lac-Z reporter assay.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
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