3-(m-Methoxyphenyl)propionic acid

HCID 66336

Notes Reactions

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Basic information

CAS: 10516-71-9
Standard SMILES: COc1cccc(CCC(=O)O)c1
InChIKey: BJJQJLOZWBZEGA-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Overview

3-Methoxybenzenepropanoic acid is a member of methoxybenzenes.

Names & identifiers

Preferred name: 3-(m-Methoxyphenyl)propionic acid
IUPAC: 3-(3-methoxyphenyl)propanoic acid
English name: 3-(3-METHOXYPHENYL)PROPIONIC ACID
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

3-(m-Methoxyphenyl)propionic acidEINECS 234-049-6DTXSID80146990NSC 78456RefChem:495349DTXCID3069481234-049-63-(3-Methoxyphenyl)propionic acid10516-71-93-(3-Methoxyphenyl)propanoic acid3-Methoxybenzenepropanoic acidMFCD00014027

Show more names

3-METHOXYHYDROCINNAMIC ACIDKML-79KML-111M-METHOXYHYDROCINNAMIC ACID3-Methoxybenzenepropionic acid3-(3-Methoxphenyl)propionicacid3-Methoxy-β-phenylpropionic acid

Benzenepropanoic acid, 3-methoxy-3-Methoxybenzenepropanoate3-(3-Methoxy-phenyl)-propionic acid3-(3-methoxyphenyl)-propionic acidNSC-78456HY-W016482EN300-24221Q27160309

Database identifiers

CAS: 10516-71-9
PubChem CID: 66336
DTXSID: DTXSID80146990
ChEBI: CHEBI:88439
UNII: ZW3YCK2GT3
EC Number: 234-049-6
Nikkaji: J212.440H

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 168

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Melting point: 43 · 43-45 °C (lit.)
Boiling point: 318.1 · 318.1±17.0 °C(Predicted)
Density: 1.144 · 1.144±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in DMSO
pka: 1 · pK1:4.654 (25°C)
form: Solid
color: White to light yellow
Water Solubility: Soluble in water.
BRN: 1874422 · 1874422
InChI: InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKey: BJJQJLOZWBZEGA-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=CC(OC)=C1
CAS DataBase Reference: 10516 · 10516-71-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids

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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses3-(3-Methoxyphenyl)propionic acid is used as pharmaceutical intermediates.

General Description3-(3-Methoxyphenyl)propionic acid can be prepared by the catalytic (palladium on charcoal) reduction of its corresponding unsaturated acid with H2.