(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 34848
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(/C=C/c1cc(O)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)O
• InChI: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
• InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-hydroxyphenyl)prop-2-enoic acid; 3-(3-hydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-coumaric acid; m-coumaric acid
• Synonyms: m-Coumaric acid; trans-3-Hydroxycinnamic acid; (E)-3-(3-hydroxyphenyl)acrylic acid; (2E)-3-(3-Hydroxyphenyl)acrylic acid; m-COUMARIC ACID; (E)-3-(3-Hydroxyphenyl)acrylic acid; (2E)-3-(3-Hydroxyphenyl)prop-2-enoic acid; trans-m-Coumaric acid; trans-3-Hydroxycinnamic acid; 3-(3-Hydroxyphenyl)acrylic acid; 3-(3-hydroxyphenyl)prop-2-enoic acid; 间香豆酸; 反式-3-羟基肉桂酸; 反-3-羟基肉桂酸

Database IDs

• CAS Number: 588-30-7; 14755-02-3
• EC Number: 209-615-0
• MDL Number: MFCD00004390
• Beilstein Number: 2690254; 2084229
• PubChem SID: 24895159; 24856995; 160998155
• PubChem CID: 637541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33734286
• LogD (pH = 7.4): -1.3219221
• Log P: 1.832521
• Molar Refractivity: 45.0408 cm^3
• Polarizability: 16.807705 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.014955

PROPERTIES

Physical Property

• Melting Point: 189-192°C; 192-196°C; 193-195 °C; 193-195 °C(lit.); 195 - 197°C
• Hydrophobicity(logP): 1.572

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 99%
• Grade: purum
• Linear Formula: HOC6H4CH=CHCO2H
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - H23007

Packaging
25, 100 g in poly bottle
5 g in glass bottle