4-Chloromethyl-3,5-dimethylisoxazole - CAS 19788-37-5

Catalog:	BB015296
Product Name:	4-Chloromethyl-3,5-dimethylisoxazole
CAS:	19788-37-5
Synonyms:	4-(chloromethyl)-3,5-dimethyl-1,2-oxazole

Technical Data

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Computed Properties

IUPAC Name:	4-(chloromethyl)-3,5-dimethyl-1,2-oxazole
Description:	4-Chloromethyl-3,5-dimethylisoxazole (CAS# 19788-37-5) is a useful research chemical.
Molecular Weight:	145.59
Molecular Formula:	C6H8ClNO
Canonical SMILES:	CC1=C(C(=NO1)C)CCl
InChI:	InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
InChI Key:	NIFAUKBQIAURIM-UHFFFAOYSA-N
Boiling Point:	220.5 °C at 760 mmHg
Melting Point:	88-90 °C
Purity:	95 %
Density:	1.158 g/cm³
Solubility:	Not miscible or difficult to mix
Appearance:	Colorless to yellow liquid
Storage:	0-6 °C
MDL:	MFCD00003154
LogP:	2.03020

Publication Number	Title	Priority Date
CN-112979571-A	AKR1C3 selective inhibitor, preparation method and application thereof	20210224
JP-2021102590-A	Hypoxanthine compound	20191226
CN-110746479-A	Compound and preparation method and application thereof	20191012
CN-110746479-B	Compound and preparation method and application thereof	20191012
US-2021107889-A1	2-azaspiro[3.4]octane derivatives as m4 agonists	20191009

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Related Functional Groups

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GHS Hazard Statement:	H302 (88.64%): 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:	99.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	145.0294416
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	145.0294416
Rotatable Bond Count:	1
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6