2,5-Dimethoxybenzoic acid - CAS 2785-98-0

Catalog:	BB019692
Product Name:	2,5-Dimethoxybenzoic acid
CAS:	2785-98-0
Synonyms:	2,5-dimethoxybenzoic acid

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Computed Properties

IUPAC Name:	2,5-dimethoxybenzoic acid
Description:	2,5-Dimethoxybenzoic acid (CAS# 2785-98-0 ) is a useful research chemical.
Molecular Weight:	182.17
Molecular Formula:	C9H10O4
Canonical SMILES:	COC1=CC(=C(C=C1)OC)C(=O)O
InChI:	InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI Key:	NYJBTJMNTNCTCP-UHFFFAOYSA-N
Boiling Point:	329.5 °C at 760 mmHg
Melting Point:	76-78 °C
Purity:	95 %
Density:	1.214 g/cm³
Appearance:	White fine crystalline powder
MDL:	MFCD00002436
LogP:	1.40200

Publication Number	Title	Priority Date
CN-111518147-A	Benzoylanilide compound and application thereof in preparing sensitizer of pseudomonas aeruginosa inhibitor	20200429
CN-113433203-A	Method, device and substrate for preparing measurement samples for MALDI mass spectrometry	20200323
EP-3886141-A1	Method, device, and base for preparing measurement sample for maldi mass spectrometry	20200323
JP-2021153044-A	MALDI mass spectrometry measurement sample preparation method, MALDI mass spectrometry measurement sample preparation device, and MALDI mass spectrometry measurement sample preparation substrate	20200323
US-2021296109-A1	Method, device, and base for preparing measurement sample for maldi mass spectrometry	20200323

PMID	Publication Date	Title	Journal
15071229	20040401	2,4-dimethoxybenzoic acid and 2,5-dimethoxybenzoic acid	Acta crystallographica. Section C, Crystal structure communications
12603121	20030305	The total synthesis of the Galbulimima alkaloid GB 13	Journal of the American Chemical Society
11430118	20010209	Synthesis of (+/-)-puraquinonic acid: an inducer of cell differentiation	The Journal of organic chemistry

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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:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.05790880
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	182.05790880
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3