6-chloro-5-methylpyridine-3-carbaldehyde

• ChemBase ID: 43602
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: n1c(c(cc(c1)C=O)C)Cl
• Canonical SMILES: O=Cc1cnc(c(c1)C)Cl
• InChI: InChI=1S/C7H6ClNO/c1-5-2-6(4-10)3-9-7(5)8/h2-4H,1H3
• InChIKey: UGZVEYLUBVYKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-5-methylpyridine-3-carbaldehyde
• Synonyms: 6-Chloro-5-methylpyridine-3-carboxaldehyde; 2-Chloro-5-formyl-3-methylpyridine; 6-Chloro-5-methylnicotinaldehyde; 6-chloro-5-methylpyridine-3-carbaldehyde

Database IDs

• CAS Number: 176433-43-5
• MDL Number: MFCD11520655
• PubChem SID: 162048365
• PubChem CID: 19710681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8057154
• LogD (pH = 7.4): 1.8057189
• Log P: 1.805719
• Molar Refractivity: 41.3924 cm^3
• Polarizability: 15.051916 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C; 51 - 53 °C; 51-53°C
• Hydrophobicity(logP): 1.832

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%