2-chloro-6-methylpyridine-3-carbonitrile

• ChemBase ID: 68477
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1(c(ccc(n1)C)C#N)Cl
• Canonical SMILES: Cc1ccc(c(n1)Cl)C#N
• InChI: InChI=1S/C7H5ClN2/c1-5-2-3-6(4-9)7(8)10-5/h2-3H,1H3
• InChIKey: YSBNBAYNISAUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-methylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-methyl-3-pyridinecarbonitrile; 2-Chloro-6-methyl-nicotinonitrile; 2-chloro-6-methylpyridine-3-carbonitrile; 2-Chloro-6-methylnicotinonitrile; 2-Chloro-3-cyano-6-methylpyridine; 2-Chloro-3-cyano-6-methylpyridine; 2-Chloro-6-methylpyridine-3-carbonitrile; 2-Chloro-6-methylnicotinonitrile 99%; 2-Chloro-6-methyl-3-pyridinecarbonitrile; 2-chloro-6-methylnicotinonitrile; 2-氯-3-氰基-6-甲基吡啶; 2-氯-6-甲基-3-吡啶甲腈

Database IDs

• CAS Number: 28900-10-9
• EC Number: 000-000-0
• MDL Number: MFCD00082767
• Beilstein Number: 120414
• PubChem SID: 162034208; 24862322
• PubChem CID: 520400

CALCULATED PROPERTIES

• Polarizability: 14.99069 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5672616
• LogD (pH = 7.4): 1.5672616
• Log P: 1.5672616
• Molar Refractivity: 40.0803 cm^3

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.); 114-116°C; 114-117°C; 115 - 116°C
• Boiling Point: 140-145 °C(lit.); 140-145°C
• Partition Coefficient: 1.588
• Hydrophobicity(logP): 1.384

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37/39; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H318-H315-H302-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - 362573

Packaging
1, 5 g in glass bottle