3-Cyclohexene-1-carbonitrile

HCID 66013

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Basic information

CAS: 100-45-8
Standard SMILES: N#CC1CC=CCC1
InChIKey: GYBNBQFUPDFFQX-UHFFFAOYSA-N
Molecular formula: C7H9N
Average molar mass: 107.15 g/mol
Monoisotopic mass: 107.07349929

Names & identifiers

Preferred name: 3-Cyclohexene-1-carbonitrile
IUPAC: cyclohex-3-ene-1-carbonitrile
English name: 4-CYANO-1-CYCLOHEXENE
Molecular formula: C7H9N
Molecular weight: 107.15

Names & synonyms

3-Cyclohexene-1-carbonitrile4-CyanocyclohexeneCyclohex-3-enenitrile4-Cyanocyclohexene-1UNII-D65GN9AVCHD65GN9AVCHTetrahydrobenzonitrileNSC 7407BRN 0636074AI3-086354-CyclohexenecarbonitrileNSC-7407

Show more names

4-(4-Butyl)phenol3-CYANOCYCLOHEXENETIMTEC-BB SBB0079983-Cyclohexenecyanide3-Cyklohexenylkyanid-Cyano-1-cyclohexene4-CYANO-1-CYCLOHEXENE1-Cyano-3-cyclohexene

DTXSID708617064-09-00-00116 (Beilstein Handbook Reference)RefChem:93578DTXCID70810592(+-)-3-CYCLOHEXENE-1-CARBONITRILE623-115-3GYBNBQFUPDFFQX-UHFFFAOYSA-N100-45-8

Database identifiers

CAS: 100-45-8
PubChem CID: 66013
DTXSID: DTXSID70861706
UNII: D65GN9AVCH
EC Number: 623-115-3
Nikkaji: J34.008A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 60 °C · 60°C 0,7mm
Density: 0 · 0,96 g/cm3
refractive index: 1.472 · 1.4720-1.4750
Flash point: 65 °C · 65°C
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Insoluble in water
form: clear liquid
color: Colorless to Light orange to Yellow
InChI: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2
InChIKey: GYBNBQFUPDFFQX-UHFFFAOYSA-N
SMILES: C1(C#N)CCC=CC1
CAS DataBase Reference: 100 · 100-45-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 65 GN9AVCH · D65GN9AVCH
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 227 · H227-H302-H315-H319-H331
Precautionary statements: 210 · P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P370+P378-P403+P233-P405-P501
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3276 · 3276
RTECS: 2625000 · GW2625000
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

rtecs: GW2625000
ridadr: 3276
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H227-H302-H315-H319-H331
Precautionary statements: P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P370+P378-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

Uses4-Cyano-1-cyclohexene is a synthetic intermediate compound containing a cyano and unsaturated cyclohexene ring with a cyano functional group that can undergo a variety of chemical reactions (e.g., reduction or nucleophilic addition) and is used as an intermediate in the synthesis of more complex organic molecules, in the development of pharmaceutical preparations, and in novel optical or electronic materials.