Benzoic acid, 3-hydroxy-, phenylMethyl ester structure

3D Mol Similar

Benzoic acid, 3-hydroxy-, phenylMethyl ester

: Iupac Name：benzyl 3-hydroxybenzoate; CAS No.: 77513-40-7; Molecular Weight：228.24328; Modify Date.: 2022-11-23 08:18

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1. Names and Identifiers

: 1.1 Name; Benzoic acid, 3-hydroxy-, phenylMethyl ester; 1.2 Synonyms; Benzyl 3-hydroxybenzoate

1.3 CAS No.: 77513-40-7

1.4 CID: 11736317

1.5 Molecular Formula: C14H12O3 (isomer)

1.6 Inchi: InChI=1S/C14H12O3/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11/h1-9,15H,10H2

1.7 InChIkey: QCLMZTCDRVMSHA-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)O

1.9 Isomers Smiles: C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)O

2. Properties

2.1 PSA: 46.53000

2.1 logP: 2.74920

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthesis Route

77513-40-7Total: 6 Synthesis Route

437614-09-0

77513-40-7 3 Suppliers

Literatures:
Laursen, Bolette; Denieul, Marie-Pierre; Skrydstrup, Troels Tetrahedron, 2002 , vol. 58, # 11 p. 2231 - 2238
Yield: null

437614-10-3

4792-33-0 1 Suppliers

77513-40-7 3 Suppliers

Literatures:
Laursen, Bolette; Denieul, Marie-Pierre; Skrydstrup, Troels Tetrahedron, 2002 , vol. 58, # 11 p. 2231 - 2238
Yield: null

100-39-0 140 Suppliers

99-06-9 179 Suppliers

77513-40-7 3 Suppliers

Literatures:
Laursen, Bolette; Denieul, Marie-Pierre; Skrydstrup, Troels Tetrahedron, 2002 , vol. 58, # 11 p. 2231 - 2238
Yield: ~95%

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5. Precursor and Product

precursor:

100-51-6

437614-10-3

99-06-9

100-44-7

100-39-0

144-55-8

437614-09-0

6. Computational chemical data

Molecular Weight: 228.24328g/mol
Molecular Formula: C₁₄H₁₂O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 228.078644241
Monoisotopic Mass: 228.078644241
Complexity: 246
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 46.5
Heavy Atom Count: 17
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCNRqCcQAkwBEIuYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==