(S)-(+)-alpha-Acetoxyphenylacetic Acid - CAS 7322-88-5

Catalog:	BB034802
Product Name:	(S)-(+)-alpha-Acetoxyphenylacetic Acid
CAS:	7322-88-5
Synonyms:	(2S)-2-acetyloxy-2-phenylacetic acid; (2S)-2-acetyloxy-2-phenylacetic acid

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Computed Properties

IUPAC Name:	(2S)-2-acetyloxy-2-phenylacetic acid
Description:	Protected Mandelic Acid, an antibacterial used particularly in the treatment of urinary tract infections.
Molecular Weight:	194.18
Molecular Formula:	C10H10O4
Canonical SMILES:	CC(=O)OC(C1=CC=CC=C1)C(=O)O
InChI:	InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)/t9-/m0/s1
InChI Key:	OBCUSTCTKLTMBX-VIFPVBQESA-N
Boiling Point:	403.6 ℃ at 760 mmHg
Density:	1.324 g/cm³
MDL:	MFCD00064215
LogP:	1.00720

Publication Number	Title	Priority Date
NL-2023826-B1	Photo biocatalytic synthesis of secondary fatty alcohols from unsaturated fatty acids	20190912
CN-110452258-B	Preparation method of dipeptide valine boron proline salt	20190903
WO-2021043117-A1	Impurity detection method for 2-((1s,2s,3r,6s,8s)-2-(aminomethyl)tricyclo[4.2.1.0 3,8]nonane-2-yl)acetate benzenesulfonate or composition thereof	20190903
WO-2020029762-A1	PREPARATION METHOD FOR FUSED TRICYCLIC Î³-AMINO ACID DERIVATIVE AND INTERMEDIATE THEREOF	20180809
TW-202019872-A	Preparation method and intermediate of condensed tricyclic Î³-amino acid derivative	20180809

PMID	Publication Date	Title	Journal
19834704	20100301	Bioproduction of chiral mandelate by enantioselective deacylation of alpha-acetoxyphenylacetic acid using whole cells of newly isolated Pseudomonas sp. ECU1011	Applied microbiology and biotechnology

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	194.05790880
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.05790880
Rotatable Bond Count:	4
Topological Polar Surface Area:	63.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4