Basic information
- CAS
353259-03-7- Standard SMILES
N#Cc1ccc(Oc2ncccn2)cc1- InChIKey
GJOHLRSDLHLMOW-UHFFFAOYSA-N- Molecular formula
- C11H7N3O
- Average molar mass
- 197.19 g/mol
- Monoisotopic mass
- 197.05891186
Names & identifiers
- Preferred name
- 4-(Pyrimidin-2-yloxy)benzonitrile
- IUPAC
- 4-pyrimidin-2-yloxybenzonitrile
- English name
- 4-(Pyrimidin-2-yloxy)benzonitrile
- Molecular formula
- C11H7N3O
- Molecular weight
- 197.19
Names & synonyms
4-(pyrimidin-2-yloxy)benzonitrile353259-03-7DTXSID20358510RefChem:289427DTXCID003095654-(2-pyrimidinyloxy)benzenecarbonitrile4-pyrimidin-2-yloxybenzonitrile4-(2-pyrimidinyloxy)benzonitrileMFCD01927046MLS001179362SCHEMBL5619727CHEMBL1885749
Show more names
Benzonitrile, 4-(2-pyrimidinyloxy)-
SCHEMBL31527998HMS2779O18DPA25903SBB0921484-[(Pyrimidin-2-yl)oxy]benzonitrile4-pyrimidin-2-yloxybenzenecarbonitrileAKOS001359331NA-0805
Database identifiers
- CAS
353259-03-7- PubChem CID
- 901072
- DTXSID
DTXSID20358510- ChEMBL
CHEMBL1885749- EC Number
- 999-621-6
- Nikkaji
- J2.179.295K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 58.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 233
Experimental & physicochemical properties
Solubility>29.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 111 · 111-113°
- Boiling point
- 396.6 · 396.6±44.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -0.32 · -0.32±0.13(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
- HS Code
- 2933599590 · 2933599590
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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers4 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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