6-chloropyridine-2-carbaldehyde

• ChemBase ID: 43749
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: n1c(Cl)cccc1C=O
• Canonical SMILES: O=Cc1cccc(n1)Cl
• InChI: InChI=1S/C6H4ClNO/c7-6-3-1-2-5(4-9)8-6/h1-4H
• InChIKey: XTRLIKXVRGWTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-2-carbaldehyde
• IUPAC Traditional name: 6-chloropyridine-2-carbaldehyde
• Synonyms: 6-Chloropyridine-2-carbaldehyde; 6-Chloro-2-pyridinecarbaldehyde; 2-Chloro-6-formylpyridine; 6-Chloropicolinaldehyde; 6-Chloropyridine-2-carboxaldehyde

Database IDs

• CAS Number: 54087-03-5
• MDL Number: MFCD09832941
• PubChem SID: 162048512
• PubChem CID: 10796848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9668401
• LogD (pH = 7.4): 1.9668407
• Log P: 1.9668407
• Molar Refractivity: 35.966 cm^3
• Polarizability: 13.300328 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 69 °C; 68-69°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%; 98%