CAS 91392-33-5 1-(4-Nitrophenyl)cyclopentane-1-carbonitrile (HCID 4351905)

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Basic information

CAS: 91392-33-5
Standard SMILES: N#CC1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: ANLABNUUYWRCRP-UHFFFAOYSA-N
Molecular formula: C12H12N2O2
Average molar mass: 216.24 g/mol
Monoisotopic mass: 216.08987762

Names & identifiers

Preferred name: 1-(4-Nitrophenyl)cyclopentane-1-carbonitrile
IUPAC: 1-(4-nitrophenyl)cyclopentane-1-carbonitrile
English name: 1-(4-Nitrophenyl)cyclopentanecarbonitrile
Molecular formula: C12H12N2O2
Molecular weight: 216.24

Names & synonyms

1-(4-nitrophenyl)cyclopentane-1-carbonitrileRefChem:425979843-366-41-(4-nitrophenyl)cyclopentanecarbonitrile91392-33-5MFCD010128871-(4-Nitro-phenyl)-cyclopentanecarbonitrileCyclopentanecarbonitrile, 1-(4-nitrophenyl)-Oprea1_0243603YYP937JH7SCHEMBL2814643DTXSID40402261

Show more names

ANLABNUUYWRCRP-UHFFFAOYSA-NSTK259232AKOS0002964491-Cyano-1-(4-nitrophenyl)cyclopentaneAS-64925SY005410DB-012739CS-0313102

Database identifiers

CAS: 91392-33-5
PubChem CID: 4351905
DTXSID: DTXSID40402261
UNII: 3YYP937JH7
EC Number: 843-366-4

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 312

Physicochemical properties

Boiling point: 392.8 · 392.8±35.0 °C(Predicted)
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
InChI: InChI=1S/C12H12N2O2/c13-9-12(7-1-2-8-12)10-3-5-11(6-4-10)14(15)16/h3-6H,1-2,7-8H2
InChIKey: ANLABNUUYWRCRP-UHFFFAOYSA-N
SMILES: C1(C2=CC=C([N+]([O-])=O)C=C2)(C#N)CCCC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 3 items

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, 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 CategoriesAquatic Chronic 2 (100%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501