4-chloropyridine-2-carbaldehyde

• ChemBase ID: 44726
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: n1c(cc(cc1)Cl)C=O
• Canonical SMILES: Clc1cc(C=O)ncc1
• InChI: InChI=1S/C6H4ClNO/c7-5-1-2-8-6(3-5)4-9/h1-4H
• InChIKey: NZLNQSUMFSPISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-2-carbaldehyde
• IUPAC Traditional name: 4-chloropyridine-2-carbaldehyde
• Synonyms: 4-Chloro-2-pyridinecarbaldehyde; 4-Chloropicolinaldehyde

Database IDs

• CAS Number: 63071-13-6
• MDL Number: MFCD07437896
• PubChem SID: 162049489
• PubChem CID: 2763166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7462782
• LogD (pH = 7.4): 1.7466587
• Log P: 1.7466636
• Molar Refractivity: 34.9047 cm^3
• Polarizability: 13.243742 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34 °C; 32-34°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%