2-(2-Phenylpropoxy)acetic acid

HCID 18779048CAS 189012-79-1

Substructure search Find similar structures

Basic information

Standard SMILES: CC(COCC(=O)O)c1ccccc1
InChIKey: USYWNHKVZFGJLS-UHFFFAOYSA-N
Molecular formula: C11H14O3
Average molar mass: 194.23 g/mol

Names & identifiers

Preferred name: 2-(2-Phenylpropoxy)acetic acid
IUPAC: 2-(2-phenylpropoxy)acetic acid
English name: Acetic acid, 2-(2-phenylpropoxy)-
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

2-(2-phenylpropoxy)acetic acid189012-79-1RefChem:454408990-353-52-(2-phenylpropoxy)aceticacidSCHEMBL3889025USYWNHKVZFGJLS-UHFFFAOYSA-NPHA012792-(2-Phenyl-1-propoxy)acetic acidEN300-263394G56411Acetic acid, 2-(2-phenylpropoxy)-

Database identifiers

CAS: 189012-79-1
PubChem CID: 18779048
EC Number: 990-353-5

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 173

Physicochemical properties

Boiling point: 333.3 · 333.3±17.0 °C(Predicted)
Density: 1.119 · 1.119±0.06 g/cm3(Predicted)
pka: 3.46 · 3.46±0.10(Predicted)

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.