3-Acetoxybenzoic acid - CAS 6304-89-8

Catalog:	BB031967
Product Name:	3-Acetoxybenzoic acid
CAS:	6304-89-8
Synonyms:	3-acetyloxybenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-acetyloxybenzoic acid
Description:	3-Acetoxybenzoic acid (CAS# 6304-89-8) is one of the aspirin-related compounds that can be used for the inhibition of in vitro platelet (thrombocytes) aggregation.
Molecular Weight:	180.16
Molecular Formula:	C9H8O4
Canonical SMILES:	CC(=O)OC1=CC=CC(=C1)C(=O)O
InChI:	InChI=1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChI Key:	NGMYCWFGNSXLMP-UHFFFAOYSA-N
Boiling Point:	338.1 ℃ at 760 mmHg
Density:	1.29 g/cm³
MDL:	MFCD00016699
LogP:	1.31010

Publication Number	Title	Priority Date
CN-112574124-A	Ticagrelor derivative and preparation method and application thereof	20201207
CN-111413849-A	Photosensitive composition, preparation method thereof, pattern forming method and application	20200115
RU-2726456-C1	Hepatitis b virus (hbv) inhibitor	20191002
WO-2021057813-A1	Sulfimide photo-acid generator, photosensitive resin composition, patterning method, use of photosensitive resin composition	20190925
WO-2021057862-A1	Sulfimide photo acid generator capable of efficiently generating acid at i-ray, photosensitive composition and preparation method therefor, pattern forming method, and applications of sulfimide photo acid generator and photosensitive composition	20190925

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Carbonyl Compounds

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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, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.04225873
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.04225873
Rotatable Bond Count:	3
Topological Polar Surface Area:	63.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8