Benzyl (2R)-hydroxy(phenyl)acetate

C₁₅H₁₄O₃CAS 97415-09-3242.27 g/mol

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Alcohol Ester

Properties

Molecular formula: C₁₅H₁₄O₃
Molar mass: 242.27 g/mol
Exact mass: 242.0943 Da
logP: 2.46Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

97415-09-3

SMILES

C1=CC=C(C=C1)COC(=O)[C@@H](C2=CC=CC=C2)O

InChIKey

JFKWZVQEMSKSBU-CQSZACIVSA-N

InChI

InChI=1S/C15H14O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2/t14-/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 5.89 (s, 1H), 5.17 (s, 2H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 140.8, 140.8, 128.5, 128.5, 127.5, 127.5, 126.9, 126.9, 84.7, 70.5.

[M + H]+

[M + H]+ Calcd for C15H15O3 243.1016

[M + Na]+

[M + Na]+ Calcd for C15H14NaO3 265.0835

[M − H]−

[M − H]− Calcd for C15H13O3 241.0870

Elemental analysis

Anal. Calcd for C15H14O3: C, 74.36; H, 5.82.