3-(4-aminophenyl)benzonitrile

• ChemBase ID: 142125
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: c1cc(cc(c1)c1ccc(cc1)N)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(cc1)N
• InChI: InChI=1S/C13H10N2/c14-9-10-2-1-3-12(8-10)11-4-6-13(15)7-5-11/h1-8H,15H2
• InChIKey: CYKMHHNPZOCBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)benzonitrile
• IUPAC Traditional name: 3-(4-aminophenyl)benzonitrile
• Synonyms: 4′-Amino-[1,1′-biphenyl]-3-carbonitrile; 4′-Aminobiphenyl-3-carbonitrile; 3-(4-Aminophenyl)benzonitrile; 4′-氨基-[1,1′-联苯]-3-腈; 4′-氨基联苯-3-腈; 3-(4-氨基苯基)苯甲腈

Database IDs

• CAS Number: 443998-73-0
• MDL Number: MFCD04117364
• PubChem SID: 162236356; 24883309
• PubChem CID: 1051654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.636209
• LogD (pH = 7.4): 2.6474955
• Log P: 2.6476414
• Molar Refractivity: 61.6162 cm^3
• Polarizability: 24.351877 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-41-50
• Safety Statements: 26-36/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H318-H332-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H10N2

DETAILS

Sigma Aldrich - 644021

Packaging
1, 5 g in glass bottle