Basic information
- CAS
71172-63-9- Standard SMILES
COC(CCC#N)c1ccccc1- InChIKey
NBSOTRJRBXRKLZ-UHFFFAOYSA-N- Molecular formula
- C11H13NO
- Average molar mass
- 175.23 g/mol
- Monoisotopic mass
- 175.09971404
Names & identifiers
- Preferred name
- gamma-Methoxybenzenebutanenitrile
- IUPAC
- 4-methoxy-4-phenylbutanenitrile
- English name
- gamma-methoxybenzenebutyronitrile
- Molecular formula
- C11H13NO
- Molecular weight
- 175.23
Names & synonyms
71172-63-9DTXSID501307848gamma-MethoxybenzenebutanenitrileRefChem:639592DTXCID0017377734-methoxy-4-phenylbutanenitrileMFCD00019887gamma-MethoxybenzenebutyronitrileNSC66264EINECS 275-236-2SCHEMBL29746164-methoxy-4-phenylbutyronitrile
Show more names
γ-MethoxybenzenebutanenitrileBenzenebutanenitrile, γ-methoxy-
I(3)-Methoxybenzenebutanenitrile4-methoxy-4-phenyl-butanenitrileALBB-004118NSC 66264NSC-66264SBB046563AKOS000321470AKOS016342129
Database identifiers
- CAS
71172-63-9- PubChem CID
- 97991
- DTXSID
DTXSID501307848- EC Number
- 275-236-2
- Nikkaji
- J308.734D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers3 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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