2-Chloropyridine 1-Oxide - CAS 2402-95-1

Catalog:	BB018298
Product Name:	2-Chloropyridine 1-Oxide
CAS:	2402-95-1
Synonyms:	2-chloro-1-oxidopyridin-1-ium; 2-chloro-1-oxidopyridin-1-ium

Technical Data

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Computed Properties

IUPAC Name:	2-chloro-1-oxidopyridin-1-ium
Description:	2-Chloropyridine 1-Oxide (CAS# 2402-95-1) is a cytotoxic and clastogenic compound.
Molecular Weight:	129.54
Molecular Formula:	C5H4ClNO
Canonical SMILES:	C1=CC=[N+](C(=C1)Cl)[O-]
InChI:	InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/h1-4H
InChI Key:	WYSRTEVFLQJJDN-UHFFFAOYSA-N
Boiling Point:	310 °C at 760 mmHg
Density:	1.27 g/cm³
MDL:	MFCD00129036
LogP:	1.76850

Publication Number	Title	Priority Date
CN-111056999-A	Preparation method of 2-chloro-4-aminopyridine	20191126
CN-110818541-A	Preparation method of (E) -1-aryl-4, 4, 4-trifluorobutan-2-en-1-one compound	20191114
CN-110818541-B	Preparation method of (E) -1-aryl-4, 4, 4-trifluorobutan-2-en-1-one compound	20191114
CN-111004163-A	Method for catalyzing vitamin A isomerization by ruthenium catalyst	20191113
KR-20200000948-A	Manufacturing method of zinc pyrithione having high functionality using Taylor-Couette flow	20180626

PMID	Publication Date	Title	Journal
15653354	20050201	N-oxide analogs of WAY-100635: new high affinity 5-HT(1A) receptor antagonists	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	78.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.9981414
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.9981414
Rotatable Bond Count:	0
Topological Polar Surface Area:	25.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8