3-(2-Carboxyphenyl)propionic acid - CAS 776-79-4

Catalog:	BB036011
Product Name:	3-(2-Carboxyphenyl)propionic acid
CAS:	776-79-4
Synonyms:	2-(2-carboxyethyl)benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-(2-carboxyethyl)benzoic acid
Description:	3-(2-Carboxyphenyl)propionic acid (CAS# 776-79-4) is a key intermediate used in the preparation of (carboxyethyl)benzylbenzenesulfonamidobicycloheptane as a novel thromboxane antagonist.
Molecular Weight:	194.18
Molecular Formula:	C10H10O4
Canonical SMILES:	C1=CC=C(C(=C1)CCC(=O)O)C(=O)O
InChI:	InChI=1S/C10H10O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChI Key:	VEEXBQLWMFMATJ-UHFFFAOYSA-N
Boiling Point:	394.4 °C at 760 mmHg
Density:	1.33 g/cm³
MDL:	MFCD00016550
LogP:	1.40200

Publication Number	Title	Priority Date
WO-2021084354-A1	Wound dressing material and methods of making and using the same	20191028
WO-2021059188-A1	Wound dressing material and methods of making and using the same	20190925
WO-2021019336-A1	Antimicrobial compositions and articles comprising the same	20190729
CN-109970921-A	A kind of high water reduction muting sensitive sense polycarboxylate water-reducer and preparation method thereof	20180608
EP-3553179-A1	Enantioselective biocatalytic preparation of 4-cyano-substituted 1-aminoindane and ozanimod	20180412

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	224
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
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:	2
Isotope Atom Count:	0
Monoisotopic Mass:	194.05790880
Rotatable Bond Count:	4
Topological Polar Surface Area:	74.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9