CAS 6636-78-8 2-Chloro-3-pyridinol (HCID 81136)

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Basic information

CAS: 6636-78-8
Standard SMILES: Oc1cccnc1Cl
InChIKey: RSOPTYAZDFSMTN-UHFFFAOYSA-N
Molecular formula: C5H4ClNO
Average molar mass: 129.54 g/mol
Monoisotopic mass: 128.99814143

Overview

structure in first source

Names & identifiers

Preferred name: 2-Chloro-3-pyridinol
IUPAC: 2-chloropyridin-3-ol
English name: 2-Chloro-3-hydroxypyridine
Molecular formula: C5H4ClNO
Molecular weight: 129.54

Names & synonyms

2-Chloro-3-hydroxypyridine6636-78-82-Chloro-3-pyridinol3-Pyridinol, 2-chloro-VY212Q0S3JNSC-18469DTXSID3022243RefChem:468746DTXCID002243229-635-32-Chloropyridin-3-olMFCD00006235

Show more names

2-chloro-3-pyridino2-chlorpyridin-3-oloro-3-hydroxypyridine2-CHLORO-PYRIDINE-3-OL2-Chloro-3-pyridinol,98%2-chloro-3-hdyroxypyridine

EINECS 229-635-3BRN 0002216AI3-619893-Pyridinol, 2-chloro- [SCHEMBL188902CS-D0978AKOS000431571AC-4666

Database identifiers

CAS: 6636-78-8
PubChem CID: 81136
DTXSID: DTXSID3022243
ChEMBL: CHEMBL4636200
UNII: VY212Q0S3J
EC Number: 229-635-3
Nikkaji: J51.351B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 33.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 78.8

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 170 · 170-172 °C (lit.)
Boiling point: 316.2 · 316.2±22.0 °C(Predicted)
Density: 1.2309 · 1.2309 (rough estimate)
refractive index: 1.451 · 1.4510 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.32 · 4.32±0.10(Predicted)
form: Powder
color: Light beige
BRN: 2216 · 2216
InChI: InChI=1S/C5H4ClNO/c6-5-4(8)2-1-3-7-5/h1-3,8H
InChIKey: RSOPTYAZDFSMTN-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC=C1O
CAS DataBase Reference

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: UU7707000
hs_code: 29333990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-37/39-24/25-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Chloro-3-hydroxypyridine has been used in the preparation of 3-hydroxypyridine-2( 1 H)-selone. It has also been used in the synthesis of all four possible benzo[4,5]furopyridine tricyclic heterocycles: benzo[4,5]furo[2,3-b]pyridine, benzo[4,5]furo[2,3-c]pyridine, benzo[4,5]furo[3,2-c]pyridine, and benzo[4,5]furo[3,2-b]pyridine. the synthesis involves α and γ-activation of chloropyridines, as well as palladium-mediated reactions.