1-Phenylcyclohexanecarbonitrile
Basic information
- CAS
2201-23-2- Standard SMILES
N#CC1(c2ccccc2)CCCCC1- InChIKey
AUXIEQKHXAYAHG-UHFFFAOYSA-N- Molecular formula
- C13H15N
- Average molar mass
- 185.26 g/mol
- Monoisotopic mass
- 185.12044948
Names & identifiers
- Preferred name
- 1-Phenylcyclohexanecarbonitrile
- IUPAC
- 1-phenylcyclohexane-1-carbonitrile
- English name
- 1-Phenyl-1-cyclohexanecarbonitrile
- Molecular formula
- C13H15N
- Molecular weight
- 185.26
Names & synonyms
1-Phenylcyclohexanecarbonitrile2201-23-21-phenylcyclohexane-1-carbonitrileCyclohexanecarbonitrile, 1-phenyl-A7PJG8E4XSDTXSID70176448NSC 106872NSC-106872EINECS 218-608-1RefChem:76985DTXCID9098939218-608-1
Show more names
AKOS BBS-000053161-phenylcyclohexylnitrile1-Phenylcyclohexan-carbonitrile1-Phenylcyclohexanecarbonitrile >1-Phenyl-1-cyclohexanecarbonitrile,97%1-PHENYL-1-CYCLOHEXANECARBONITRILE 97%
1-Phenyl-1-cyclohexanecarbonitrileMFCD00021281UNII-A7PJG8E4XSSCHEMBL1811451-phenyl-cyclohexanecarbonitrileDS-18285CS-0207495cyanophenylcyclohe
Database identifiers
- CAS
2201-23-2- PubChem CID
- 75148
- DTXSID
DTXSID70176448- UNII
- A7PJG8E4XS
- EC Number
- 218-608-1
- Nikkaji
- J299.153E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Boiling point
- 141 °C/7mmHg · 141°C/7mmHg(lit.)
- Density
- 1.01 · 1.01
- refractive index
- 1.5332 · 1.5332-1.5352
- Flash point
- 121 ° · 121°
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- InChI
- InChI=1S/C13H15N/c14-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2
- InChIKey
- AUXIEQKHXAYAHG-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=CC=C2)(C#N)CCCCC1
- FDA UNII
- 7 PJG8E4XS · A7PJG8E4XS
- NIST Chemistry Reference
- 1 · 1-Phenyl-1-cyclohexanecarbonitrile(2201-23-2)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
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
Danger
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.6%)
Safety data
- ridadr
- UN 3276 6.1/PG III
- hs_code
- 29269095
- risk_code
- 36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 36/37/39-26
- hazard_class
- 6.1
- 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)
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
6 records
Compound notes
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