Methyl 3-(3-hydroxyphenyl)prop-2-enoate

HCID 94283

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Basic information

CAS: 3943-95-1
Standard SMILES: COC(=O)C=Cc1cccc(O)c1
InChIKey: PKALKWFZXXGNJD-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Names & identifiers

Preferred name: Methyl 3-(3-hydroxyphenyl)prop-2-enoate
IUPAC: methyl 3-(3-hydroxyphenyl)prop-2-enoate
English name: 3-(3-Hydroxyphenyl)acrylic acid methyl ester
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

methyl 3-(3-hydroxyphenyl)prop-2-enoate3943-95-1Methyl 3-(3-hydroxyphenyl)-2-propenoateSCHEMBL3065424SCHEMBL8491897DTXSID10960080PKALKWFZXXGNJD-UHFFFAOYSA-N3-hydroxy cinnamic acid methyl esterAKOS0252435623-(3-Hydroxy-phenyl)-acrylic acid methyl ester3-(3-Hydroxyphenyl)acrylic acid methyl ester2-Propenoic acid, 3-(3-hydroxyphenyl)-, methyl ester

Database identifiers

CAS: 3943-95-1
PubChem CID: 94283
DTXSID: DTXSID10960080

Properties

Computed structural propertiesFilling in

XLogP: 2.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 198

Physicochemical properties

Melting point: 79 · 79-81 °C
Boiling point: 328.7 · 328.7±25.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
pka: 9.46 · 9.46±0.10(Predicted)
LogP: 1.59 · 1.590 (est)

Chemistry & industry

Additional notes · 1 item

DefinitionChEBI: Methyl (2E)-3-(3-hydroxyphenyl)acrylate is a cinnamate ester that is the methyl ester of (E)-3-hydroxycinnamic acid It is a cinnamate ester, a member of phenols and a methyl ester. It is functionally related to a trans-3-coumaric acid.