2'-Hydroxy-5'-methylacetophenone - CAS 1450-72-2

Catalog:	BB009870
Product Name:	2'-Hydroxy-5'-methylacetophenone
CAS:	1450-72-2
Synonyms:	1-(2-hydroxy-5-methylphenyl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(2-hydroxy-5-methylphenyl)ethanone
Description:	2'-Hydroxy-5'-methylacetophenone (CAS# 1450-72-2) is a useful research chemical.
Molecular Weight:	150.17
Molecular Formula:	C9H10O2
Canonical SMILES:	CC1=CC(=C(C=C1)O)C(=O)C
InChI:	InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3
InChI Key:	YNPDFBFVMJNGKZ-UHFFFAOYSA-N
Boiling Point:	112-114 °C / 12 mmHg
Melting Point:	50 °C
Density:	1.079 g/cm³
Solubility:	2038 mg/L at 25 °C (est)
Appearance:	Light yellow crystalline powder
MDL:	MFCD00002380
LogP:	1.90320

Publication Number	Title	Priority Date
CN-113321665-A	P23 small-molecule inhibitor, preparation method and application	20210622
CN-113151094-A	Bacillus tequilensis for producing volatile antibacterial gas and application thereof	20210427
CN-111272906-A	Method for determining flower fragrance components in main stream smoke of cigarette	20200331
CN-111269383-A	Self-repairing polyurethane elastomer without external stimulation and preparation method thereof	20200228
CN-110841033-A	Traditional Chinese medicine health-care waistband for preventing and treating blood deficiency and cold coagulation type dysmenorrhea and preparation method thereof	20191114

PMID	Publication Date	Title	Journal
22429095	20120411	Acaricidal toxicity of 2'-hydroxy-4'-methylacetophenone isolated from Angelicae koreana roots and structure-activity relationships of its derivatives	Journal of agricultural and food chemistry
22242431	20111001	[Analysis of volatile components of flowers of Fritillaria thunbergii by GC-TOF-MS]	Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica
20625986	20100901	Molecular dynamics of cis-1-(2-hydroxy-5- methylphenyl)ethanone oxime and N-(2-hydroxy-4-methylphenyl)acetamide in solution studied by NMR spectroscopy	Magnetic resonance in chemistry : MRC
21203035	20080719	Bis{μ-2-(1H-indol-3-yl)-N'-[1-(5-methyl-2-oxidophen-yl)ethyl-idene]-aceto-hydraz-idato}bis-[aqua-zinc(II)] dimethyl sulfoxide tetra-solvate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	150.068079557
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	150.068079557
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3