Phenyl benzoate - CAS 93-99-2

Catalog:	BB041157
Product Name:	Phenyl benzoate
CAS:	93-99-2
Synonyms:	phenyl benzoate

Technical Data

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Computed Properties

IUPAC Name:	phenyl benzoate
Description:	Phenyl benzoate (CAS# 93-99-2) is a CCR5 antagonist.
Molecular Weight:	198.22
Molecular Formula:	C13H10O2
Canonical SMILES:	C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2
InChI:	InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
InChI Key:	FCJSHPDYVMKCHI-UHFFFAOYSA-N
Boiling Point:	298-299 °C
Melting Point:	68-70°C
Flash Point:	298-299°C
Purity:	>99.0%(GC)
Density:	1.146 g/cm³
Appearance:	White crystalline powder
MDL:	MFCD00003072
LogP:	2.90580
Refractive Index:	1.584
Stability:	Stable. Incompatible with strong oxidizing agents, strong acids, strong bases.

Publication Number	Title	Priority Date
WO-2021115912-A1	Formulations comprising a hydrophobically modified polyethyleneimine and one or more enzymes	20191209
WO-2021117758-A1	Thermosetting resin composition, resin sheet, and metal base substrate	20191209
WO-2021107547-A1	Composition for prevention, alleviation, or treatment of respiratory disease	20191127
WO-2021106627-A1	Polyimide, polyimide resin film, multilayer body and flexible device	20191125
US-2021148044-A1	Graphic-Containing Soluble Articles and Methods for Making Same	20191115

PMID	Publication Date	Title	Journal
33301901	20210301	Pre-validation of SENS-IS assay for in vitro skin sensitization of medical devices	Toxicology in vitro : an international journal published in association with BIBRA
31734321	20200101	CXCL14 downregulation in human keratinocytes is a potential biomarker for a novel in vitro skin sensitization test	Toxicology and applied pharmacology
27965148	20170401	An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens	Toxicology in vitro : an international journal published in association with BIBRA
26795242	20160401	SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study	Toxicology in vitro : an international journal published in association with BIBRA
25617811	20150301	Chemical allergens stimulate human epidermal keratinocytes to produce lymphangiogenic vascular endothelial growth factor	Toxicology and applied pharmacology

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GHS Hazard Statement:	H302 (92.59%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P332+P313, P333+P313, P362, P363, and P501
Signal Word:	Warning

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.068079557
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.068079557
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6