3-(3'-Hydroxyphenyl)propionic acid

3-(3-Hydroxyphenyl)propanoic acid · 3-Hydroxyphenylpropionic acid · dihydro-3-coumaric acid · m-hydroxy-hydrocinnamic acid · IFLAB-BB F2119-0005 · Esmolol Impurity 22 · Esmolol Impurity 29 · M-HYDROCOUMARIC ACID

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3-(3'-Hydroxyphenyl)propionic acid molecular structure

Identifiers & Physical Properties

CAS No.	621-54-5
Molecular formula	C9H10O3
Average molar mass	166.17 g/mol
Monoisotopic mass	166.06299418 g/mol
SMILES	O=C(O)CCc1cccc(O)c1
InChIKey	QVWAEZJXDYOKEH-UHFFFAOYSA-N
PubChem CID	91
ChEMBL	CHEMBL134401
ChEBI	CHEBI:1427
EC No.	210-692-8
DTXSID	DTXSID00211154

Chemical & Physical Properties

XLogP	1.4
Topological polar surface area	57.5
Hydrogen bond donors	2
Hydrogen bond acceptors	3
Rotatable bonds	3
Heavy atoms	12
Formal charge	0
Complexity	156
Physical Description	Solid
Collision Cross Section	136.11 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]
Melting point	111 °C
Boiling point	355℃
Density	1.260
Flash point	182℃
Storage conditions	Sealed in dry,Room Temperature
Solubility	Soluble in chloroform and methanol.
pKa (acidity coefficient)	4.68±0.10(Predicted)
Physical state	Solid
Color	Pale Beige to Light Brown
BRN	1947445
InChI	InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
InChIKey	QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES	C1(CCC(O)=O)=CC=CC(O)=C1
CAS DataBase Reference	621-54-5(CAS DataBase Reference)
EWG's Food Scores	1
FDA UNII	FJ68OF1P7C
UNSPSC Code	12352200
NACRES	NA.24
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H303-H315-H319-H335
GHS precautionary statements	P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk statements (R)	36/37/38
Safety statements (S)	26-36/37/39
RTECS number	MW5340000
Customs code	29163990

Safety & Regulations

GHS classification	DangerH302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (12.5%)
RTECS number	MW5340000
Customs code	29163990
Risk statements (R)	36/37/38
Signal word	Warning
GHS pictogram	GHS07
Safety statements (S)	26-36/37/39
GHS hazard statements	H303-H315-H319-H335
GHS precautionary statements	P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Applications & Uses

Uses

3-Hydroxyphenylpropionic acid acts as a urinary metabolite of procyanidins in pigs. It also serves as an intermediate in the preparation of various synthetic organic products. Further, it is used in the preparation of 3-(3-hydroxy-phenyl)-propionic acid methyl ester.

Uses

3-Hydroxyphenylpropionic Acid was found as an urinary metabolite of Procyanidins in pigs. 3-Hydroxyphenylpropionic Acid is also an intermediate in the synthesis of various organic synthetic products .