5-chloropyridine-3-carbaldehyde

• ChemBase ID: 22335
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: c1(cncc(c1)C=O)Cl
• Canonical SMILES: Clc1cc(C=O)cnc1
• InChI: InChI=1S/C6H4ClNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
• InChIKey: BCELHNLIYYAOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloropyridine-3-carbaldehyde
• Synonyms: 5-Chloro-pyridine-3-carbaldehyde; 5-Chloro-pyridine-3-carbaldehyde; 5-Chloropyridine-3-carboxaldehyde; 5-Chloro-3-formylpyridine; 5-Chloronicotinaldehyde; 5-CHLOROPYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 113118-82-4
• MDL Number: MFCD08457773
• PubChem SID: 160985642
• PubChem CID: 14444196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0719754
• LogD (pH = 7.4): 1.0721186
• Log P: 1.0721204
• Molar Refractivity: 35.2899 cm^3
• Polarizability: 13.251144 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-71°C

Safety Information

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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClNO

DETAILS

Sigma Aldrich - ADE000371

Other Notes
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