4-Chloro-gamma-(1-methylethoxy)benzenebutanenitrile
Basic information
- CAS
6940-91-6- Standard SMILES
CC(C)OC(CCC#N)c1ccc(Cl)cc1- InChIKey
YBAIQXPHJJTGMX-UHFFFAOYSA-N- Molecular formula
- C13H16ClNO
- Average molar mass
- 237.72 g/mol
- Monoisotopic mass
- 237.0920418
Names & identifiers
- Preferred name
- 4-Chloro-gamma-(1-methylethoxy)benzenebutanenitrile
- IUPAC
- 4-(4-chlorophenyl)-4-propan-2-yloxybutanenitrile
- English name
- 4-chloro-gamma-(1-methylethoxy)benzenebutyronitrile
- Molecular formula
- C13H16ClNO
- Molecular weight
- 237.72524
Names & synonyms
DTXSID501241995RefChem:5217494-Chloro-gamma-(1-methylethoxy)benzenebutanenitrileDTXCID7016728796940-91-6NSC60415EINECS 230-095-64-Chloro-gamma-(1-methylethoxy)benzenebutyronitrileNSC 60415NSC-60415AKOS024322990NS00043828
Show more names
4-Chloro-γ-(1-methylethoxy)benzenebutanenitrile4-(4-chlorophenyl)-4-propan-2-yloxybutanenitrile
4-Chloro-I(3)-(1-methylethoxy)benzenebutanenitrile4-(4-CHLOROPHENYL)-4-ISOPROPOXYBUTANENITRILE4-(4-Chlorophenyl)-4-[(propan-2-yl)oxy]butanenitrile
Database identifiers
- CAS
6940-91-6- PubChem CID
- 97941
- DTXSID
DTXSID501241995- EC Number
- 230-095-6
- Nikkaji
- J265.977H
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 238
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 38 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
Suppliers
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Related reactions
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Compound notes
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