3-chloropyridin-4-ol

• ChemBase ID: 66660
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: c1c(c(ccn1)O)Cl
• Canonical SMILES: Oc1ccncc1Cl
• InChI: InChI=1S/C5H4ClNO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8)
• InChIKey: NKEYLLFRPHHBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridin-4-ol
• IUPAC Traditional name: 3-chloropyridin-4-ol
• Synonyms: 3-Chloropyridin-4-ol; 3-Chloro-4-hydroxypyridine; 3-Chloropyridin-4-ol

Database IDs

• CAS Number: 89284-20-8
• MDL Number: MFCD04114248
• PubChem SID: 162032397
• PubChem CID: 2762929

CALCULATED PROPERTIES

• Acid pKa: 8.601044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0556368
• LogD (pH = 7.4): 1.0300936
• Log P: 1.0560527
• Molar Refractivity: 30.6868 cm^3
• Polarizability: 11.981505 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-205°C

Safety Information

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

Product Information

• Purity: 95+%; 98%