4-Phenyl-2-pyridinecarbonitrile

HCID 87758CAS 18714-16-4

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Basic information

Standard SMILES: N#Cc1cc(-c2ccccc2)ccn1
InChIKey: TXLINXBIWJYFNR-UHFFFAOYSA-N
Molecular formula: C12H8N2
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.06874826

Names & identifiers

Preferred name: 4-Phenyl-2-pyridinecarbonitrile
IUPAC: 4-phenylpyridine-2-carbonitrile
English name: 2-Cyano-4-phenylpyridine
Molecular formula: C12H8N2
Molecular weight: 180.21

Names & synonyms

2-Cyano-4-phenylpyridine18714-16-44-phenylpyridine-2-carbonitrile4-Phenyl-2-pyridinecarbonitrile2-Pyridinecarbonitrile, 4-phenyl-DTXSID0066400RefChem:526359DTXCID0035906626-343-14-PhenylpicolinonitrileMFCD07437901SCHEMBL317097

Show more names

4-Phenyl-2-cyanopyridine

SCHEMBL1147628SCHEMBL18422114SCHEMBL18422434SCHEMBL310903054-phenyl-pyridine-2-carbonitrileAKOS0238802314-Phenylpyridine-2-carbonitrile, 97%TS-02524

Database identifiers

CAS: 18714-16-4
PubChem CID: 87758
DTXSID: DTXSID0066400
EC Number: 626-343-1
Nikkaji: J422.026I

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 222

Physicochemical properties

Melting point: 97 · 97-101 °C
Boiling point: 342 ℃ · 342℃
Density: 1.17 · 1.17
Flash point: 120 ℃ · 120℃
pka: -0.15 · -0.15±0.10(Predicted)
form: solid
InChI: 1S/C12H8N2/c13-9-12-8-11(6-7-14-12)10-4-2-1-3-5-10/h1-8H
InChIKey: TXLINXBIWJYFNR-UHFFFAOYSA-N
SMILES: N#Cc1cc(ccn1)-c2ccccc2
EPA Substance Registry System: 4 · 4-Phenyl-2-pyridinecarbonitrile (18714-16-4)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H318-H335
Precautionary statements: 261 · P261-P280-P301+P310-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-39
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 6.1 D · 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
risk_code: 22-37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xn
safety_code: 26-39
Storage Class: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H315-H318-H335
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P310-P305+P351+P338