3-(2-Hydroxyphenyl)-2-propenoic acid
Basic information
- CAS
583-17-5- Standard SMILES
O=C(O)C=Cc1ccccc1O- InChIKey
PMOWTIHVNWZYFI-UHFFFAOYSA-N- Molecular formula
- C9H8O3
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.04734412
Overview
PMOWTIHVNWZYFI-UHFFFAOYSA-N has been reported in Salvia officinalis, Secale cereale, and other organisms with data available.
Names & identifiers
- Preferred name
- 3-(2-Hydroxyphenyl)-2-propenoic acid
- IUPAC
- 3-(2-hydroxyphenyl)prop-2-enoic acid
- English name
- 2-Hydroxycinnamic acid
- Molecular formula
- C9H8O3
- Molecular weight
- 164.16
Names & synonyms
DTXSID708622333-(2-Hydroxyphenyl)-2-propenoic acidRefChem:198180DTXCID70811029ortho-Hydroxycinnamic acid3-(2-hydroxyphenyl)prop-2-enoic acid2-Hydroxy Cinnamic AcidOrthocumarsaureUNII-2S0H1PX3LMSCHEMBL64886SCHEMBL11316192SCHEMBL11316210
Show more names
O-COUMARIC ACID2-CoumarateTRANS-O-HYDROXYCINNAMIC ACIDC01772C03549NSC 32952BRN 11009002-coumaricaciO-CUMARIC ACIDCOUMARIC ACID,2-
SCHEMBL29367602PMOWTIHVNWZYFI-UHFFFAOYSA-NHMS3604C08EINECS 209-500-5AKOS026677434DB-053896Q27102874
Database identifiers
- CAS
583-17-5- PubChem CID
- 11968
- DTXSID
DTXSID70862233
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 217 °C · 217 °C (dec.)(lit.)
- Boiling point
- 348 · 348.0±17.0 °C(Predicted)
- Density
- 1.329 · 1.329±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.51 · 4.51±0.10(Predicted)
- LogP
- 1.021 · 1.021 (est)
- CAS DataBase Reference
- 583 · 583-17-5(CAS DataBase Reference)
- FDA UNII
- 2 S0H1PX3LM · 2S0H1PX3LM
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- GD9090000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2918999090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Hazard statements
- H303-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Additional notes
DefinitionChEBI: 2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.
Related reactions
19 records
Compound notes
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