5-chloropyridine-2,3-diol

• ChemBase ID: 138065
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: c1c(cnc(c1O)O)Cl
• Canonical SMILES: Clc1cnc(c(c1)O)O
• InChI: InChI=1S/C5H4ClNO2/c6-3-1-4(8)5(9)7-2-3/h1-2,8H,(H,7,9)
• InChIKey: AJGLCXBDYCEVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-2,3-diol
• IUPAC Traditional name: 2,3-pyridinediol, 5-chloro-
• Synonyms: 5-Chloropyridine-2,3-diol; 5-Chloro-2,3-dihydroxypyridine; 5-Chloropyridine-2,3-diol; 5-Chloro-2,3-dihydroxypyridine; 5-Chloro-2,3-pyridinediol; 5-氯-2,3-二羟基吡啶; 5-氯-2,3-二羟基吡啶; 5-氯-2,3-吡啶二醇

Database IDs

• CAS Number: 53233-89-9
• EC Number: 258-441-1
• MDL Number: MFCD00023474
• Beilstein Number: 1448371
• PubChem SID: 162232323; 24847991
• PubChem CID: 97629

CALCULATED PROPERTIES

• Acid pKa: 8.136648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3459581
• LogD (pH = 7.4): 1.2755527
• Log P: 1.3469449
• Molar Refractivity: 32.9812 cm^3
• Polarizability: 12.644517 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 °C (dec.)(lit.); ca 300°C dec.

Safety Information

• RTECS: UT2810500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C5H4ClNO2