piperazine-1-carbaldehyde

• ChemBase ID: 89493
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: N1(CCNCC1)C=O
• Canonical SMILES: O=CN1CCNCC1
• InChI: InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2
• InChIKey: MSSDTZLYNMFTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazine-1-carbaldehyde
• IUPAC Traditional name: piperazine-1-carbaldehyde
• Synonyms: Piperazine-1-carboxaldehyde; 1-Formylpiperazine; 1-Piperazinecarbaldehyde; 1-Formylpiperazine; piperazine-1-carbaldehyde; 1-哌嗪甲醛; 1-甲醛哌嗪; 1-甲酰基哌嗪

Database IDs

• CAS Number: 7755-92-2
• EC Number: 231-813-0
• MDL Number: MFCD00005963
• Beilstein Number: 110295
• PubChem SID: 162076373; 24864437; 24871350
• PubChem CID: 82191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4431963
• LogD (pH = 7.4): -1.7290066
• Log P: -1.1675633
• Molar Refractivity: 30.5242 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91°C
• Boiling Point: 264-266 °C; 264-266°C; 94-97°C/0.5mm
• Flash Point: 102 °C; 102°C(216°F); 215.6 °F
• Density: 1.107 g/mL at 25 °C(lit.); 1.111
• Refractive Index: 1.5120; n20/D 1.512

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 85%; 90+%; 95+%; 97%
• Grade: technical; technical grade
• Empirical Formula (Hill Notation): C5H10N2O

DETAILS

Sigma Aldrich - 47727

Packaging
25 mL in glass bottle

Sigma Aldrich - 392243

Packaging
25, 100 mL in glass bottle