4-(3-aminophenyl)benzonitrile

• ChemBase ID: 142039
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: c1cc(cc(c1)N)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1cccc(c1)N
• InChI: InChI=1S/C13H10N2/c14-9-10-4-6-11(7-5-10)12-2-1-3-13(15)8-12/h1-8H,15H2
• InChIKey: FMVREQADBPVLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149505-72-6
• MDL Number: MFCD04117355
• PubChem SID: 24883311; 162236270
• PubChem CID: 2756353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6334462
• LogD (pH = 7.4): 2.6474597
• Log P: 2.6476414
• Molar Refractivity: 61.6162 cm^3
• Polarizability: 24.355585 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 644056

Packaging
1, 5 g in glass bottle