O-Coumaric acid

O-Coumaric acid
Compound Structure:
Synonyms: (E)-3-(2-hydroxyphenyl)prop-2-enoic acid; 2-Hydroxycinnamic acid; trans-2-Hydroxycinnamic acid; o-Coumaric acid; 2-Coumaric acid; trans-o-Coumaric acid; trans-o-Hydroxycinnamic acid; (E)-o-Hydroxycinnamic acid; 3-(2-hydroxyphenyl)acrylic acid; 2-Coumarate
Compound ID: NMPC-1337
PubChem ID:

637540
Molecular Formula: C9H8O3
Canonical SMILES: C1=CC=C(C(=C1)C=CC(=O)O)O
InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
About the compound:

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.o-Coumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers of coumaric acids — o-coumaric acid, m-coumaric acid, and p-coumaric acid — that differ by the position of the hydroxy substitution of the phenyl group.

GHS Hazard Statements

• H301 (61.54%): Toxic if swallowed [Danger Acute toxicity, oral]

• 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]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

164.16 g/mol

XLogP3

1.5

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

2

Exact Mass

164.047344113 g/mol

Monoisotopic Mass

164.047344113 g/mol

Topological Polar Surface Area

57.5Ų

Heavy Atom Count

12

Formal Charge

0

Complexity

186

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Off-white or beige powder; [Acros Organics MSDS]

Melting Point

217dec °C

Source: PubChem                        
Source Species: Talinum triangulare
Download SDF