4-Amino-4'-cyanobiphenyl

HCID 97193

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4854-84-6
Standard SMILES: N#Cc1ccc(-c2ccc(N)cc2)cc1
InChIKey: CPJQKNUJNWPAPH-UHFFFAOYSA-N
Molecular formula: C13H10N2
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.08439832

Names & identifiers

Preferred name: 4-Amino-4'-cyanobiphenyl
IUPAC: 4-(4-aminophenyl)benzonitrile
English name: 4'-Aminobiphenyl-4-carbonitrile
Molecular formula: C13H10N2
Molecular weight: 194.23

Names & synonyms

4854-84-64-Amino-4'-cyanobiphenyl4'-Amino-[1,1'-biphenyl]-4-carbonitrile[1,1'-Biphenyl]-4-carbonitrile, 4'-amino-4'-Amino-(1,1'-biphenyl)-4-carbonitrileFB83VM8N1E(1,1'-Biphenyl)-4-carbonitrile, 4'-amino-BRN 2095261DTXSID6036835UNII-FB83VM8N1ENSC-1054554-14-00-01829 (Beilstein Handbook Reference)

Show more names

AKOS BAR-0254AminocyanobiphenylSALOR-INT L300691-1EA4-AMINO-4'-CYANODIPHENYL4'-AMINO-4-CYANOBIPHENYL4-CYANO-4'-AMINOBIPHENYL4-(4-CYANOBIPHENYL)ANILINE4-Amino-4'-cyanobiphenyl>4-(4-AMINOPHENYL)BENZONITRILE

4'-amino[1,1'-biphenyl]-4-carbonitrileP-AMINO-P'-CYANOBIPHENYL4'-AMINO(1,1'-BIPHENYL)-4-CARBONITRILENSC 105455RefChem:97762DTXCID40168354'-Aminobiphenyl-4-carbonitrile4-(4-Aminophenyl)benzonitrile

Database identifiers

CAS: 4854-84-6
PubChem CID: 97193
DTXSID: DTXSID6036835
UNII: FB83VM8N1E
Nikkaji: J382.937E

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 237

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical structure

Physicochemical properties

Melting point: 182 · 182-186 °C(lit.)
Boiling point: 320.68 °C · 320.68°C (rough estimate)
Density: 1.1579 · 1.1579 (rough estimate)
refractive index: 1.5014 · 1.5014 (estimate)
storage temp.: 2 · 2-8°C, protect from light
solubility: Chloroform, Methanol (Sparingly)
Water Solubility: Insoluble in water
form: powder to crystal
pka: 3.78 · 3.78±0.10(Predicted)
color: White to Amber
InChI: 1S/C13H10N2/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8H,15H2
InChIKey: CPJQKNUJNWPAPH-UHFFFAOYSA-N
SMILES: Nc1ccc(cc1)-c2ccc(cc2)C#N
CAS DataBase Reference: 4854 · 4854-84-6(CAS DataBase Reference)
FDA UNII: 83 VM8N1E · FB83VM8N1E
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS09,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H319-H302-H312-H318-H332-H400
Precautionary statements: 264 · P264-P270-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P273-P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,N
Risk Statements: 20 · 20/21/22-41-50
Safety Statements: 26 · 26-36/39-60-61
RIDADR: 3077 · UN 3077 9/PG 3
WGK Germany: 2 · 2
RTECS: 1763000 · DV1763000
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
rtecs: DV1763000
ridadr: UN 3077 9/PG 3
hs_code: 2926907090
risk_code: 20/21/22-41-50
Signal word: Danger
Symbol(GHS): GHS05,GHS09,GHS07
hazard_code: Xn,N
safety_code: 26-36/39-60-61
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H302-H312-H318-H332-H400
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1
Precautionary statements: P264-P270-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P273-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-(4-Aminophenyl)benzonitrile is used as a reagent in the synthesis of pirinixic acid derivatives which serve as dual microsomal PGE2 synthase-1/5-lipoxygenase inhibitors. Also used as a reagent in the synthesis of novel diazepane derivatives as factor Xa inhibitors with potent anticoagulant and antithrombotic activity.