Basic information
- CAS
5203-15-6- Standard SMILES
CC(C)COc1ccc(C#N)cc1- InChIKey
QWMUMFXFUCDJJI-UHFFFAOYSA-N- Molecular formula
- C11H13NO
- Average molar mass
- 175.23 g/mol
- Monoisotopic mass
- 175.09971404
Names & identifiers
- Preferred name
- 4-(2-Methylpropoxy)benzonitrile
- IUPAC
- 4-(2-methylpropoxy)benzonitrile
- English name
- 4-(2-Methylpropoxy)benzonitrile
- Molecular formula
- C11H13NO
- Molecular weight
- 175.23
Names & synonyms
4-(2-Methylpropoxy)benzonitrile5203-15-6DTXSID50619565RefChem:287348DTXCID005703194-isobutoxybenzonitrile4-iso-butoxybenzonitrileFebuxostat Impurity Z10MFCD08274895Benzonitrile, 4-(2-methylpropoxy)-4-iso-butoxybenzo-nitrileSCHEMBL868642
Show more names
QWMUMFXFUCDJJI-UHFFFAOYSA-NAKOS000175313AS-42938DB-071472CS-0154210F397268
Database identifiers
- CAS
5203-15-6- PubChem CID
- 21893716
- DTXSID
DTXSID50619565- EC Number
- 858-876-2
- Nikkaji
- J1.866.806H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- Colorless to off-white Liquid
- InChI
- InChI=1S/C11H13NO/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9H,8H2,1-2H3
- InChIKey
- QWMUMFXFUCDJJI-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(OCC(C)C)C=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2926907090 · 2926907090
- REACH Registrations
- Active
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, 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 CategoriesEye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-Isobutoxybenzonitrile is used as a reactant in the synthesis of Febuxostat.
Upstream & downstream products
Downstream products
Suppliers25 total
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]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Related reactions
4 records
Compound notes
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