Basic information
- CAS
621-54-5- Standard SMILES
O=C(O)CCc1cccc(O)c1- InChIKey
QVWAEZJXDYOKEH-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Overview
3-(3-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(3-hydroxyphenyl)propanoate.
Names & identifiers
- Preferred name
- 3-(3'-Hydroxyphenyl)propionic acid
- IUPAC
- 3-(3-hydroxyphenyl)propanoic acid
- English name
- 3-(3-HYDROXYPHENYL)PROPIONIC ACID
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
3-(3-hydroxyphenyl)propanoic acid621-54-53-(3-hydroxyphenyl)propionic acidBenzenepropanoic acid, 3-hydroxy-Dihydro-3-coumaric acidHYDROCINNAMIC ACID, m-HYDROXY-m-hydroxyphenylpropionic acidDihydro-m-coumaric acidbeta-(m-Hydroxyphenyl)propionic acidbeta-(3-Hydroxyphenyl)propionic acidFJ68OF1P7CCHEBI:1427
Show more names
m-hydroxy-hydrocinnamic acidIFLAB-BB F2119-0005Esmolol Impurity 22Esmolol Impurity 29Hydro-m-coumaric acidLABOTEST-BB LT00454600
DTXSID002111543-(3'-hydroxyphenyl)propionic acidRefChem:492069DTXCID001336453-Hydroxybenzenepropanoic acid3-(m-Hydroxyphenyl)propionic acid3-Hydroxyphenylpropionic acidm-hydrocoumaric acid
Database identifiers
- CAS
621-54-5- PubChem CID
- 91
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section136.11 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 111 °C · 111 °C
- Boiling point
- 355 ℃ · 355℃
- Density
- 1.26 · 1.260
- Flash point
- 182 ℃ · 182℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in chloroform and methanol.
- pka
- 4.68 · 4.68±0.10(Predicted)
- form
- Solid
- color
- Pale Beige to Light Brown
- BRN
- 1947445 · 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)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (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 information
Hazard Classes and CategoriesAcute Tox. 4 (12.5%)
Safety data
- rtecs
- MW5340000
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H303-H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Metabolism/Metabolites3-(3-hydroxyphenyl)propanoic acid is a known human metabolite of 3,4-dihydroxyphenylpropionic acid.
Applications
Uses3-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.
Uses3-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 .
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
20 records
Compound notes
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