methyl (2R)-2-(4-hydroxyphenoxy)propanoate

• ChemBase ID: 149859
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C[C@H](C(=O)OC)Oc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@H](Oc1ccc(cc1)O)C
• InChI: InChI=1S/C10H12O4/c1-7(10(12)13-2)14-9-5-3-8(11)4-6-9/h3-7,11H,1-2H3/t7-/m1/s1
• InChIKey: UUYSCNGPNOYZMC-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(4-hydroxyphenoxy)propanoate
• IUPAC Traditional name: methyl (2R)-2-(4-hydroxyphenoxy)propanoate
• Synonyms: Methyl (R)-(+)-2-(4-hydroxyphenoxy)propionate; (R)-(+)-2-(4-Hydroxyphenoxy)propionic acid methyl ester; (R)-(+)-2-(4-羟基苯氧基)丙酸甲酯

Database IDs

• CAS Number: 96562-58-2
• EC Number: 411-950-4
• MDL Number: MFCD00274087
• PubChem SID: 24870855; 162244021
• PubChem CID: 2733752

CALCULATED PROPERTIES

• Acid pKa: 9.885926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7046331
• LogD (pH = 7.4): 1.7032423
• Log P: 1.7046509
• Molar Refractivity: 49.8497 cm^3
• Polarizability: 19.77172 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C(lit.); 64-67°C
• Optical Rotation: [α]22/D +43°, c = 1 in chloroform; +43 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41-52/53
• Safety Statements: 26-39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338; P280-P273-P305+P351+P338-P310-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3CH(OC6H4OH)CO2CH3

DETAILS

Sigma Aldrich - 472972

Packaging
10 g in glass bottle