2-(Benzhydrylthio)acetic Acid - CAS 63547-22-8

Catalog:	BB032190
Product Name:	2-(Benzhydrylthio)acetic Acid
CAS:	63547-22-8
Synonyms:	2-[(diphenylmethyl)thio]acetic acid; 2-benzhydrylsulfanylacetic acid

Technical Data

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Computed Properties

IUPAC Name:	2-benzhydrylsulfanylacetic acid
Description:	Intermediate in the preparation of Modafinil.
Molecular Weight:	258.34
Molecular Formula:	C15H14O2S
Canonical SMILES:	C1=CC=C(C=C1)C(C2=CC=CC=C2)SCC(=O)O
InChI:	InChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChI Key:	HTHFEDOFDBZPRX-UHFFFAOYSA-N
Boiling Point:	408.6 °C at 760 mmHg
Density:	1.223 g/cm³
LogP:	3.59380

Publication Number	Title	Priority Date
US-2019105646-A1	Ion pair catalysis of tungstate and molybdate	20160322
WO-2017164813-A1	Ion pair catalysis of tungstate and molybdate	20160322
US-10710061-B2	Ion pair catalysis of tungstate and molybdate	20160322
WO-2017064723-A1	An improved process for the preparation of armodafinil	20151012
CA-2989243-A1	Heterocyclic compounds with working memory enhancing activity	20140813

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Related Functional Groups

Carbonyl Compounds

[87-88-7]
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[17746-05-3]
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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:	237
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	258.07145086
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	258.07145086
Rotatable Bond Count:	5
Topological Polar Surface Area:	62.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7