2-(piperazin-1-yl)benzonitrile

• ChemBase ID: 34833
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: N1(c2c(C#N)cccc2)CCNCC1
• Canonical SMILES: N#Cc1ccccc1N1CCNCC1
• InChI: InChI=1S/C11H13N3/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
• InChIKey: FRICBZWJFIRJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 2-(piperazin-1-yl)benzonitrile
• Synonyms: 2-Piperazin-1-ylbenzonitrile; 1-(2-Cyanophenyl)piperazine 97%; 2-(piperazin-1-yl)benzonitrile; 2-(1-Piperazinyl)benzonitrile; 1-(2-Cyanophenyl)piperazine; 1-(2-氰苯基)哌嗪; 1-(2-苯甲腈)哌嗪

Database IDs

• CAS Number: 111373-03-6
• MDL Number: MFCD00040793
• Beilstein Number: 785973
• PubChem SID: 160998140; 24880350
• PubChem CID: 2735875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5768381
• LogD (pH = 7.4): -0.027951252
• Log P: 1.4014575
• Molar Refractivity: 56.9636 cm^3
• Polarizability: 21.468464 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C; 114 - 115°C
• Boiling Point: 314-315 °C(lit.); 314-315°C; 314-315°C
• Flash Point: >100°C(212°F); 116.6 °F; 47 °C; 47.8°C
• Density: 1.115; 1.115 g/mL
• Refractive Index: 1.5900; n20/D 1.5890(lit.)
• Hydrophobicity(logP): 0.91

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Air Sensitive/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 1993; UN2922
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 3; III
• Risk Statements: 10-36; 20/21/22-34
• Safety Statements: 16-24/25-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C11H13N3

DETAILS

Sigma Aldrich - 567183

Packaging
1, 5 g in glass bottle