Cyanocyclohexane (HCID 69834)

Names & identifiers

Preferred name: Cyanocyclohexane
IUPAC: cyclohexanecarbonitrile
English name: Cyclohexanecarbonitrile
Molecular formula: C7H11N
Molecular weight: 109.17

Names & synonyms

CyanocyclohexaneRefChem:129555Cyclohexanecarbonitrile766-05-2HexahydrobenzonitrileCyclohexyl cyanideHexahydrobenzonitril [German]HexahydrobenzonitrilMFCD00040444Cyclohexanecarboxylic acid nitriteEINECS 212-157-4cyclohexankohlenitrile

Show more names

TIMTEC-BB SBB008404CYCLOHEXANECARBONTRILECYCLOHEXANECARBONTTRILE1-CyclohexanecarbonitrileCyclohexanecarbonitrile99%

Cyclohexanecarboxylic acid nitrileCyclohexanecarbonitrile, 98%EC 212-157-4AKOS000121155CS-W019522PB47811SY104176cyclohexane carbonitrile

Database identifiers

CAS: 766-05-2
PubChem CID: 69834
DTXSID: DTXSID30227400
EC Number: 212-157-4
Nikkaji: J154.041F

Properties

Computed structural properties

XLogP: 2.1
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: 103

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: 11 °C · 11 °C (lit.)
Boiling point: 75 · 75-76 °C/16 mmHg (lit.)
Density: 0.919 g/mL · 0.919 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4505(lit.)
Flash point: 149 °F · 149 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: liquid
color: Colourless
Henry's Law Constant: 7.3 · 7.3×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey: VBWIZSYFQSOUFQ-UHFFFAOYSA-N
SMILES: N#CC1CCCCC1
CAS DataBase Reference: 766 · 766-05-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: Cyclohexanecarbonitrile(766-05-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310+P330-P405-P501
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 24 · 24/25-36/37/38-23/24/25
Safety Statements: 36 · 36/37-45-36/37/39-26-23
RIDADR: 3276 · UN 3276 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 7280000 · GU7280000
HazardClass: 6.1 · 6.1
PackingGroup: Ⅲ
HS Code: 2926907090 · 2926907090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311 (12.2%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10777

Cyclohexanecarbonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (98%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: GU7280000
ridadr: UN 3276 6.1/PG 3
hs_code: 2926907090
risk_code: 24/25-36/37/38-23/24/25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 36/37-45-36/37/39-26-23
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: Ⅲ
Hazard statements: H301
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P270-P301+P310+P330-P405-P501

Chemistry & industry

Applications

UsesCyclohexanecarbonitrile was used as model substrate in rhodium-catalyzed direct ortho-arylation reactions of phenylazoles using arylboron reagents. It was used as probe in the synthesis of an asymmetric, C-magnesiated nitrile.