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Basic information
- CAS
495-78-3- Standard SMILES
O=C(O)CCc1ccccc1O- InChIKey
CJBDUOMQLFKVQC-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Names & identifiers
- Preferred name
- Melilotic acid
- IUPAC
- 3-(2-hydroxyphenyl)propanoic acid
- English name
- 3-(2-HYDROXYPHENYL)PROPIONIC ACID
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
3-(2-hydroxyphenyl)propanoic acid495-78-3Melilotic acid2-hydroxybenzenepropanoic acido-Hydroxyphenylpropionic acid3-(o-Hydroxyphenyl) propionic acidCN1RK42MADCHEBI:16104RefChem:25835628-707-53-(2-Hydroxyphenyl)propionic acidBenzenepropanoic acid, 2-hydroxy-
Show more names
3-(2-hydroxyphenyl)propanoateMelilotic3-(2-HydroxyphenyLEsmolol Impurity 23Esmolol Impurity 30
2-hydroxyhydrocinnamic acidhydrocoumaric acidMFCD00014026beta-(O-Hydroxyphenyl)propionic acidO-Hydroxyhydrocinnamic acid2-HYDROXY-BENZENEPROPANOIC ACIDPropanoic acid, 3-(2-hydroxyphenyl)-o-hydrocoumaric acid
Database identifiers
- CAS
495-78-3- PubChem CID
- 873
- DTXSID
DTXSID2075421- ChEBI
CHEBI:16104- UNII
- CN1RK42MAD
- EC Number
- 628-707-5
- Nikkaji
- J6.083F
Properties
Computed structural propertiesFilling in
- 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
Melting Point82 - 83 °C
Physical DescriptionSolid
Collision Cross Section133.6 Ų [M-H]-
Physicochemical properties
- Melting point
- 86 · 86-89 °C(lit.)
- Boiling point
- 335.9 · 335.9±17.0 °C(Predicted)
- Density
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.75 · 4.75±0.10(Predicted)
- color
- Pale Yellow
- BRN
- 1681601 · 1681601
- Stability
- Hygroscopic
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29182900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Applications
Uses3-(2-Hydroxyphenyl)propionic acid is suitable as a growth substrate for various strains of E. coli and as a standard in the study of microbial metabolism of catechin stereoisomers.
General Description3-(2-Hydroxyphenyl) propionic acid is a phenyl propionic acid derivative. It was found to be one of the constituents of Justicia pectoralis Jacq. extract which was analyzed by gas chromatography/mass spectrometry (GC/MS). The antiulcerogenic effect of 3-(2-hydroxyphenyl) propionic acid in the prevention of serotonin-induced ulcerogenesis has been studied in rats. It has been reported to be one of the major microbial metabolite of both (+)-catechin and (-)-epicatechin by human faecal microbiota. Crystal structure study reveals that 3-(2-hydroxyphenyl)propionic acid crystals are monoclinic with space group P21/c.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
Related reactions
2 records
Compound notes
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