2-Chloroquinoline-3-methanol - CAS 125917-60-4

Catalog:	BB006281
Product Name:	2-Chloroquinoline-3-methanol
CAS:	125917-60-4
Synonyms:	(2-chloroquinolin-3-yl)methanol

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Computed Properties

IUPAC Name:	(2-chloroquinolin-3-yl)methanol
Description:	2-Chloroquinoline-3-methanol (CAS# 125917-60-4) is a useful research chemical.
Molecular Weight:	193.63
Molecular Formula:	C10H8ClNO
Canonical SMILES:	C1=CC=C2C(=C1)C=C(C(=N2)Cl)CO
InChI:	InChI=1S/C10H8ClNO/c11-10-8(6-13)5-7-3-1-2-4-9(7)12-10/h1-5,13H,6H2
InChI Key:	XLSKEUSDSZNPLA-UHFFFAOYSA-N
Boiling Point:	354.7 °C at 760 mmHg
Melting Point:	160 °C
Purity:	95 %
Density:	1.358 g/cm³
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD03694292
LogP:	2.38050

Publication Number	Title	Priority Date
WO-2015051149-A1	Sorafenib analogs and uses thereof	20131004
CA-2762680-A1	Methyl sulfanyl pyrmidmes useful as antiinflammatories, analgesics, and antiepileptics	20090521
CA-2762680-C	Methyl sulfanyl pyrmidmes useful as antiinflammatories, analgesics, and antiepileptics	20090521
EP-2432776-A1	Methyl sulfanyl pyrmidmes useful as antiinflammatories, analgesics, and antiepileptics	20090521
EP-2432776-B1	Methyl sulfanyl pyrimidines useful as antiinflammatories, analgesics, and antiepileptics	20090521

PMID	Publication Date	Title	Journal
21141867	20101230	Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry	The journal of physical chemistry. A

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[4965-34-8]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501
Signal Word:	Danger

Complexity:	176
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.0294416
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	193.0294416
Rotatable Bond Count:	1
Topological Polar Surface Area:	33.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3