pyrimidine-2-carbonitrile

• ChemBase ID: 34840
• Molecular Formular: C5H3N3
• Molecular Mass: 105.09742
• Monoisotopic Mass: 105.03269711
• SMILES: N#Cc1ncccn1
• Canonical SMILES: N#Cc1ncccn1
• InChI: InChI=1S/C5H3N3/c6-4-5-7-2-1-3-8-5/h1-3H
• InChIKey: IIHQNAXFIODVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-carbonitrile
• IUPAC Traditional name: 2-pyrimidinecarbonitrile
• Synonyms: Pyrimidine-2-carbonitrile; 2-Cyanopyrimidine; 2-Pyrimidinecarbonitrile; 2-Cyanopyrimidine; Pyrimidine-2-carbonitrile 98%; 2-氰基嘧啶

Database IDs

• CAS Number: 14080-23-0
• MDL Number: MFCD00160513
• PubChem SID: 24883490; 160998147
• PubChem CID: 2757979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.59472114
• LogD (pH = 7.4): 0.5947212
• Log P: 0.5947212
• Molar Refractivity: 28.1048 cm^3
• Polarizability: 10.393637 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C(lit.); 40-44°C
• Flash Point: >110 °C; >110°C; >230 °F
• Partition Coefficient: -0.776
• Hydrophobicity(logP): -0.59

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3N3

DETAILS

Sigma Aldrich - 646830

Packaging
5, 25 g in glass bottle