(2R)-2-(4-hydroxyphenoxy)propanoic acid

• ChemBase ID: 148308
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C[C@H](C(=O)O)Oc1ccc(cc1)O
• Canonical SMILES: OC(=O)[C@H](Oc1ccc(cc1)O)C
• InChI: InChI=1S/C9H10O4/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6,10H,1H3,(H,11,12)/t6-/m1/s1
• InChIKey: AQIHDXGKQHFBNW-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-hydroxyphenoxy)propanoic acid
• IUPAC Traditional name: (2R)-2-(4-hydroxyphenoxy)propanoic acid
• Synonyms: (R)-(+)-2-(4-Hydroxyphenoxy)propionic acid; (R)-2-(4-Hydroxyphenoxy)propanoic acid; (R)-(+)-2-(4-羟基苯氧基)丙酸

Database IDs

• CAS Number: 94050-90-5
• EC Number: 407-960-3
• MDL Number: MFCD00274088
• PubChem SID: 162242484; 24871017
• PubChem CID: 179741

CALCULATED PROPERTIES

• Acid pKa: 3.3643782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5628562
• LogD (pH = 7.4): -1.8541844
• Log P: 1.5587568
• Molar Refractivity: 45.0806 cm^3
• Polarizability: 17.700548 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.)
• Optical Rotation: [α]20/D +58°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3CH(OC6H4OH)CO2H

DETAILS

Sigma Aldrich - 474533

Packaging
25, 100 g in glass bottle