CAS 31603-77-7 4-Biphenylacetonitrile (HCID 35856)

Names & identifiers

Preferred name: 4-Biphenylacetonitrile
IUPAC: 2-(4-phenylphenyl)acetonitrile
English name: 4-Biphenylacetonitrile
Molecular formula: C14H11N
Molecular weight: 193.24

Names & synonyms

4-BiphenylacetonitrileRefChem:518557622-759-231603-77-72-([1,1'-Biphenyl]-4-yl)acetonitrile2-(4-phenylphenyl)acetonitrilep-BiphenylacetonitrileMFCD00016403[1,1'-Biphenyl]-4-acetonitrilep-Biphenylylacetonitrile4-Biphenylylacetonitrilep-Phenyl benzyl cyanide

Show more names

AKOS BAR-0894TIMTEC-BB SBB005894biphenylacetonitrile4-Biphenylacetonitri4-CYANOMETHYLDIPHENYL4-PHENYLBENZYL CYANIDE4-DIPHENYLACETONITRILE

4-CYANOMETHYLBIPHENYL4-PhenylphenylacetonitrileNSC114981DTXSID50185492NSC 114981NSC-114981GS-31502-{[1,1'-biphenyl]-4-yl}acetonitrile

Database identifiers

CAS: 31603-77-7
PubChem CID: 35856
DTXSID: DTXSID50185492
EC Number: 622-759-2
Nikkaji: J126.371D

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 88 · 88-92 °C (lit.)
Boiling point: 146 · 146-150°C 0,03mm
Density: 1.068 · 1.068±0.06 g/cm3(Predicted)
Flash point: 146 · 146-150°C/0.03m
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Grey Pink
BRN: 1867255 · 1867255
InChI: 1S/C14H11N/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9H,10H2
InChIKey: HSZCNGTZJWZAMF-UHFFFAOYSA-N
SMILES: N#CCc1ccc(cc1)-c2ccccc2
CAS DataBase Reference: 31603 · 31603-77-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.9%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Biphenylacetonitrile was used to study the adsorption orientation of the biphenyl derivatives on the Au colloidal surfaces with α-cyclodextrins.

General Description4-Biphenylacetonitrile on condensation reaction with ethyl phenyl propiolate yields biphenyl derivatives of acetylenic β-ketocyanide.