6-chloropyridine-3-carbonitrile

• ChemBase ID: 15108
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: n1c(Cl)ccc(c1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)Cl
• InChI: InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
• InChIKey: ORIQLMBUPMABDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloropyridine-3-carbonitrile
• Synonyms: 6-Chloro-nicotinonitrile; 6-Chloro-3-pyridinecarbonitrile; 6-Chloronicotinitrile; 6-Chloro-3-cyanopyridine; 2-Chloro-5-cyanopyridine; 6-Chloronicotinonitrile; 2-Chloro-5-cyanopyridine; 6-Chloro-3-pyridinecarbonitrile; 6-chloropyridine-3-carbonitrile; 6-Chloronicotinonitrile; 2-Chloro-5-cyanopyridine; 2-Chloropyridine-5-carbonitrile; 2-氯-5-氰基吡啶; 2-氯吡啶-5-甲腈; 6-氯-3-氰基吡啶; 2-氯-5-氰基吡啶

Database IDs

• CAS Number: 33252-28-7
• MDL Number: MFCD00084941
• Beilstein Number: 113867
• PubChem SID: 24873529; 160978415
• PubChem CID: 5152094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4358914
• LogD (pH = 7.4): 1.4358914
• Log P: 1.4358914
• Molar Refractivity: 35.4888 cm^3
• Polarizability: 13.215754 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol
• Melting Point: 116 - 118 °C; 116-119°C; 116-120 °C(lit.); 117-118°C; 117-119°C
• Boiling Point: 105-107°C/1mm; 105-107°C/1mm
• Hydrophobicity(logP): 1.015

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335; H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 510734

Packaging
5 g in glass bottle