3-methylpyridine-2-carbonitrile

• ChemBase ID: 67342
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1(c(cccn1)C)C#N
• Canonical SMILES: N#Cc1ncccc1C
• InChI: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
• InChIKey: WBXZCDIZXWDPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 3-methylpyridine-2-carbonitrile
• Synonyms: 3-Methylpicolinonitrile; 3-methylpicolinonitrile; 2-Cyano-3-picoline; 2-Cyano-3-methylpyridine; 2-Cyano-3-methylpyridine; 2-Cyano-3-methylpyridine; 3-Methylpicolinonitrile; 3-Methylpyridine-2-carbonitrile; 3-甲基氰基吡啶; 2-氰基-3-甲基吡啶

Database IDs

• CAS Number: 20970-75-6
• EC Number: 244-131-3
• MDL Number: MFCD00190585
• Beilstein Number: 112001
• PubChem SID: 24873652; 162033077
• PubChem CID: 819928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5108986
• LogD (pH = 7.4): 1.5109408
• Log P: 1.5109413
• Molar Refractivity: 34.2919 cm^3
• Polarizability: 13.03056 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 87°C; 83-87 °C(lit.); 83-87°C; 84-87°C
• Boiling Point: 141°C/38mm; 141°C/38mm
• Flash Point: 110 °C; 110°C; 115°C(239°F); 230 °F
• Hydrophobicity(logP): 0.972

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280F-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

Sigma Aldrich - 512737

Packaging
5 g in glass bottle