4-chloropyridine-2-carbonitrile

• ChemBase ID: 53987
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1cnc(cc1Cl)C#N
• Canonical SMILES: Clc1cc(ncc1)C#N
• InChI: InChI=1S/C6H3ClN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
• InChIKey: DYEZRXLVZMZHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 4-chloropyridine-2-carbonitrile
• Synonyms: 4-chloropyridine-2-carbonitrile; 4-Chloro-pyridine-2-carbonitrile; 4-Chloropicolinonitrile; 2-Cyano-4-chloropyridine; 4-Chloro-2-cyanopyridine; 4-Chloro-2-pyridinecarbonitrile; 2-氰基-4-氯吡啶; 4-氯-2-氰基吡啶; 4-氯-2-吡啶甲腈

Database IDs

• CAS Number: 19235-89-3
• MDL Number: MFCD06009833
• PubChem SID: 24884831; 162058750
• PubChem CID: 693342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6015633
• LogD (pH = 7.4): 1.6015645
• Log P: 1.6015645
• Molar Refractivity: 34.0555 cm^3
• Polarizability: 13.164591 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C; 81-85 °C
• Hydrophobicity(logP): 1.215

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3ClN2

DETAILS

Sigma Aldrich - 673544

Application
Substrate used to prepare chiral dialkylaminopyridines bearing a C-2 hydroxyalkyl group via biocatalysis.1
Packaging
1, 5 g in glass bottle