p-Methoxyphenylpropionic acid

HCID 257576CAS 942-54-1

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(C(C)C(=O)O)cc1
InChIKey: KBDLTYNZHQRMQC-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Overview

structure in first source

Names & identifiers

Preferred name: p-Methoxyphenylpropionic acid
IUPAC: 2-(4-methoxyphenyl)propanoic acid
English name: 2-(4-methoxyphenyl)propanoic acid
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

p-methoxyphenylpropionic acidRefChem:844532-(4-Methoxyphenyl)propanoic acid942-54-1MFCD00969551Benzeneacetic acid, 4-methoxy-a-methyl-2-(4-methoxyphenyl)-propionic acidPropanoic acid, 2-(4-methoxyphenyl)2-(4-Methoxyphenyl)propanoicacid2-(p-Methoxyphenyl)propionic acid2-(4-Methoxyphenyl)propionic AcidNSC85712

Show more names

Benzeneacetic acid, 4-methoxy-α-methyl-

Benzeneacetic acid, 4-methoxy-alpha-methyl-p-Methoxyphenylpropionsaure4-methoxyphenylpropionic acidSCHEMBL350067CHEMBL370087orb3026166(4-methoxyphenyl)propionic acidSCHEMBL27773819

Database identifiers

CAS: 942-54-1
PubChem CID: 257576
DTXSID: DTXSID70292819
ChEMBL: CHEMBL370087
EC Number: 829-373-5
Nikkaji: J27.555G

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 55 · 55-57 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
Boiling point: 309.4 · 309.4±25.0 °C(Predicted)
Density: 1.139 · 1.139±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.49 · 4.49±0.10(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H302-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H302-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses2-(4-methoxyphenyl)propanoic Acid is a reagent used in the preparation of nonphenolic inhibitors for catechol O-methyltransferase which may be used in the treatment of neurological disorders.