2-Methoxyphenylacetone

HCID 78887

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Basic information

CAS: 5211-62-1
Standard SMILES: COc1ccccc1CC(C)=O
InChIKey: GMBFNZCPZFVKAT-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Overview

2-methoxyphenylacetone has been reported in Foeniculum vulgare with data available.

Names & identifiers

Preferred name: 2-Methoxyphenylacetone
IUPAC: 1-(2-methoxyphenyl)propan-2-one
English name: 2-Methoxyphenylacetone
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

2-Methoxyphenylacetone1-(2-methoxyphenyl)propan-2-one(2-methoxyphenyl)acetoneo-Methoxy phenyl acetone2-Propanone, 1-(2-methoxyphenyl)-UNII-C38517JK471-(2-Methoxyphenyl)-2-propanoneEINECS 226-008-6C38517JK47(O-METHOXYPHENYL)ACETONEDTXSID20200121RefChem:87941

Show more names

ZINC00406907180645_ALDRICHO-ANISYLACETONE2-methoxyphenylAK-087/40365554EINECS 230-314-5o-Acetonylanisole2-Methoxyphenylaceton

DTXCID20122612226-008-6GMBFNZCPZFVKAT-UHFFFAOYSA-N5211-62-12-Acetonylanisoleo-MethoxyphenylacetonMFCD000087702-Methoxybenzyl methyl ketone

Database identifiers

CAS: 5211-62-1
PubChem CID: 78887
DTXSID: DTXSID20200121
UNII: C38517JK47
EC Number: 226-008-6
Nikkaji: J208.720K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 127 · 127-130°C (10 mmHg)
Boiling point: 127 · 127-130 °C10 mm Hg(lit.)
Density: 1.054 g/mL · 1.054 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.525(lit.)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Oil
color: Clear Colourless
BRN: 2502308 · 2502308
LogP: 1.35 · 1.350 (est)
CAS DataBase Reference: 5211 · 5211-62-1(CAS DataBase Reference)
FDA UNII: 38517 JK47 · C38517JK47
NIST Chemistry Reference: 2 · 2-Methoxyphenylacetone(5211-62-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29145000 · 29145000
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20119

2-Propanone, 1-(2-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

Safety data

wgk: 3
hs_code: 29145000
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Description2-Methoxyphenylacetone (Item No. 9003639) is an analytical reference standard categorized as a precursor in the synthesis of amphetamines.1 This product is intended for research and forensic applications.WARNING This product is not for human or veterinary use.

Uses2-Methoxyphenylacetone is an intermediate of the adrenergic drug methoxyphenamine.