CAS 6921-64-8 2'-Hydroxy-4'-methylacetophenone (HCID 81338)

Substructure search Find similar structures

Basic information

CAS: 6921-64-8
Standard SMILES: CC(=O)c1ccc(C)cc1O
InChIKey: LYKDOWJROLHYOT-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Names & identifiers

Preferred name: 2'-Hydroxy-4'-methylacetophenone
IUPAC: 1-(2-hydroxy-4-methylphenyl)ethanone
English name: 2'-Hydroxy-4'-methylacetophenone
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

6921-64-81-(2-hydroxy-4-methylphenyl)ethanone2'-Hydroxy-4'-methylacetophenone1-(2-Hydroxy-4-methylphenyl)ethan-1-oneEthanone, 1-(2-hydroxy-4-methylphenyl)-MFCD001005591-(2-Hydroxy-4-methyl-phenyl)-ethanoneQ168P7RG3B1-acetyl-2-hydroxy-4-methylbenzene4-methyl-2-hydroxyacetophenoneUNII-Q168P7RG3BEINECS 230-040-6

Show more names

ASISCHEM D387582'-Hydroxyacetopenone2-Hydroxy-4-MethylacetophenoneMercaptobenzimidazole zinc salt2''-Hydroxy-4''-methylacetophenone1-(2-hydroxy-4-methylphenyl)-ethanon

AI3-28646SCHEMBL760290BP 3orb1219549orb13110492-ACETYL-5-METHYLPHENOLCHEMBL1240948DTXSID4064503

Database identifiers

CAS: 6921-64-8
PubChem CID: 81338
DTXSID: DTXSID4064503
ChEMBL: CHEMBL1240948
UNII: Q168P7RG3B
EC Number: 230-040-6
Nikkaji: J265.960C

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 154

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 21 °C · 21°C
Boiling point: 245 °C · 245 °C(lit.)
Density: 1.08 g/mL · 1.08 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.565(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: clear liquid
pka: 10.27 · 10.27±0.10(Predicted)
color: Colorless to Light orange to Yellow
λmax: 325 nm · 325nm(MeOH)(lit.)
InChI: InChI=1S/C9H10O2/c1-6-3-4-8(7(2)10)9(11)5-6/h3-5,11H,1-2H3
InChIKey: LYKDOWJROLHYOT-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(C)C=C1O)C

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 41 reports by companies from 4 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: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 2914500090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 10 - Combustible liquids
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

Uses & manufacturing

General Manufacturing InformationEthanone, 1-(2-hydroxy-4-methylphenyl)-: INACTIVE

Applications · 2 items

Uses2′-Hydroxy-4′-methylacetophenone is found in Angelica koreana roots and a study was done in which it could be useful for natural acaricides against three mite species.

General Description2′-Hydroxy-4′-methylacetophenone, also known as 1-(2-hydroxy-4-methylphenyl)ethanone can be synthesized by the Fries rearrangement of m-tolyl acetate in the presence of zirconium tetrachloride. The results from the toxicity studies on mite species suggest that 2′-hydroxy-4′-methylacetophenone possesses acaricidal property.