3-(3-hydroxyphenyl)propanoic acid

• ChemBase ID: 114762
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(CCc1cc(O)ccc1)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)O
• InChI: InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
• InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-hydroxyphenylpropionic acid
• Synonyms: 3-(3-Hydroxy-phenyl)-propionic acid; 3-(3-Hydroxyphenyl)propanoic acid; 3-Hydroxyhydrocinnamic acid; 3-(3-Hydroxyphenyl)propionic acid; 3-(3-羟基苯基)丙酸

Database IDs

• CAS Number: 621-54-5
• EC Number: 210-692-8
• MDL Number: MFCD00016554
• Beilstein Number: 1947445
• PubChem SID: 162099759
• PubChem CID: 91

CALCULATED PROPERTIES

• Acid pKa: 4.214566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44704354
• LogD (pH = 7.4): -1.2751795
• Log P: 1.7519975
• Molar Refractivity: 43.9475 cm^3
• Polarizability: 16.983284 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C
• Partition Coefficient: 1.488

Safety Information

• RTECS: MW5340000
• 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-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%; 98+%