4-(piperazin-1-yl)benzonitrile

• ChemBase ID: 41421
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: N1(c2ccc(cc2)C#N)CCNCC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
• InChIKey: DJJNYEXRPRQXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(piperazin-1-yl)benzonitrile
• Synonyms: 1-(4-Cyanophenyl)piperazine; 4-(Piperazin-1-yl)benzonitrile 97%; 4-Piperazin-1-yl-benzonitrile; 4-Piperazinobenzenecarbonitrile; 4-Piperazinobenzonitrile; 1-(4-氰基苯基)哌嗪; 4-哌嗪基苯甲腈

Database IDs

• CAS Number: 68104-63-2; 116290-72-3
• MDL Number: MFCD01320890
• Beilstein Number: 783828
• PubChem SID: 162046184; 24890167
• PubChem CID: 2733995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5965954
• LogD (pH = 7.4): -0.070369676
• Log P: 1.4014575
• Molar Refractivity: 56.9636 cm^3
• Polarizability: 21.466234 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86 °C; 83-86°C; 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; ≥97.0%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H13N3

DETAILS

Sigma Aldrich - 95516

Packaging
1 g in poly tube
5 g in poly bottle