5-chloropyridine-2-carbaldehyde

• ChemBase ID: 43622
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: n1c(C=O)ccc(c1)Cl
• Canonical SMILES: O=Cc1ccc(cn1)Cl
• InChI: InChI=1S/C6H4ClNO/c7-5-1-2-6(4-9)8-3-5/h1-4H
• InChIKey: YYLBDBOSXXSZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-2-carbaldehyde
• IUPAC Traditional name: 5-chloropyridine-2-carbaldehyde
• Synonyms: 5-Chloro-2-formylpyridine; 5-Chloropicolinaldehyde; 5-Chloropyridine-2-carboxaldehyde; 5-Chloro-2-pyridinecarbaldehyde; 5-Chloro-2-formylpyridine

Database IDs

• CAS Number: 31181-89-2
• MDL Number: MFCD08277271
• PubChem SID: 162048385
• PubChem CID: 10103267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7466105
• LogD (pH = 7.4): 1.7466629
• Log P: 1.7466636
• Molar Refractivity: 34.9047 cm^3
• Polarizability: 13.25588 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%