Basic information
- CAS
90178-71-5- Standard SMILES
N#Cc1ccc(Oc2ccc(C=O)cc2)cc1- InChIKey
PYODQZCRZBCXPW-UHFFFAOYSA-N- Molecular formula
- C14H9NO2
- Average molar mass
- 223.23 g/mol
- Monoisotopic mass
- 223.06332853
Names & identifiers
- Preferred name
- 4-(4-Formylphenoxy)benzonitrile
- IUPAC
- 4-(4-formylphenoxy)benzonitrile
- English name
- 4-(4-FORMYLPHENOXY)BENZONITRILE 96
- Molecular formula
- C14H9NO2
- Molecular weight
- 223.23
Names & synonyms
4-(4-Formylphenoxy)benzonitrile90178-71-5DTXSID40346651RefChem:514246DTXCID70297723623-095-64-(4-Cyanophenoxy)benzaldehydeMFCD082768134-[4-Cyanophenoxy]benzaldehyde4-(4-FORMYLPHENOXY)BENZONITRILE 964-(4-Cyano-phenoxy)-benzaldehydeBenzonitrile, 4-(4-formylphenoxy)-
Show more names
4-(4-FORMYLPHENOXY)BENZONITRILE 964-(4-formylphenoxy)benzenemethylnitrileJR-8228, 4-(4-Formylphenoxy)benzonitrile, 97%
SCHEMBL5053514-(4-Formyl-phenoxy)-benzonitrile4-(4-Formylphenoxy)benzonitrile #AKOS000260457AS-87004-(4-Formylphenoxy)benzonitrile, 96%SY229861DB-078601
Database identifiers
- CAS
90178-71-5- PubChem CID
- 613806
- DTXSID
DTXSID40346651- EC Number
- 623-095-6
- Nikkaji
- J2.743.177A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 291
Physicochemical properties
- Melting point
- 88 · 88-93 °C
- Boiling point
- 391.5 · 391.5±27.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C14H9NO2/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8,10H
- InChIKey
- PYODQZCRZBCXPW-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(Oc2ccc(cc2)C#N)cc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2926907090
- risk_code
- 36-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H319
- Hazard Classifications
- Eye Irrit. 2Skin Sens. 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers40 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
泰州市众致生物科技有限公司[email protected] 15066129350 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司
Related reactions
11 records
Compound notes
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