2-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 78255
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: Oc1ccc(cc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)C
• InChI: InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
• InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 4-hydroxyhydratropate
• Synonyms: (4-Hydroxyphenyl)(methyl)acetic acid; 2-(4-Hydroxyphenyl)propanoic acid; 4-Hydroxy-alpha-methylphenylacetic acid; 2-(4-Hydroxyphenyl)propionic acid; 2-(4-羟基苯)丙酸

Database IDs

• CAS Number: 938-96-5
• EC Number: 213-352-7
• MDL Number: MFCD00128847
• PubChem SID: 162043040
• PubChem CID: 102526

CALCULATED PROPERTIES

• Acid pKa: 4.078091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41570663
• LogD (pH = 7.4): -1.2655444
• Log P: 1.8504151
• Molar Refractivity: 43.921 cm^3
• Polarizability: 16.98153 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C; 130-132°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%