p-Anisic acid - CAS 100-09-4

Catalog:	BB000078
Product Name:	p-Anisic acid
CAS:	100-09-4
Synonyms:	Benzoic acid, 4-methoxy-; 4-Anisic acid; Anisic acid; Dermosoft 688; Draconic acid; NSC 32742; NSC 7926; p-Methoxybenzoic acid
Application:	4-Methoxybenzoic acid was used in oxidation and reduction of cytochrome c in solution through different self-assembled monolayers on gold electrodes using cyclic voltammetry. It is also the sole source of carbon and energy for growth in the cultures of Nocardia sp. DSM 1069.

Technical Data

IUPAC Name:	4-methoxybenzoic acid
Description:	p-Anisic acid is a pharmaceutical intermediate widely used in the natural compound industry. It exhibits antimicrobial and anti-inflammatory properties, making it ideal for studying skin infections and inflammatory skin conditions.
Molecular Weight:	152.15
Molecular Formula:	C8H8O3
Canonical SMILES:	COC1=CC=C(C=C1)C(=O)O
InChI:	InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key:	ZEYHEAKUIGZSGI-UHFFFAOYSA-N
Boiling Point:	276.5°C
Melting Point:	185°C
Flash Point:	185°C
Purity:	≥95%
Density:	1.207±0.06 g/cm3
Solubility:	Soluble in DMSO (Slightly), Ethyl Acetate (Slightly)
Appearance:	White to Off-white Solid
Storage:	Store at 2-8°C
MDL:	MFCD00002542
LogP:	1.39340
Refractive Index:	1.571-1.576
Stability:	Stable. Incompatible with strong oxidizing agents.
Vapor Pressure:	0.002mmHg at 25°C

GHS Hazard Statement:	H302 (91.72%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
24012381	20131101	Intermolecular interaction of voriconazole analogues with model membrane by DSC and NMR, and their antifungal activity using NMR based metabolic profiling	Bioorganic & medicinal chemistry
22695988	20120728	The crystal structures of 4-methoxybenzoate bound CYP199A2 and CYP199A4: structural changes on substrate binding and the identification of an anion binding site	Dalton transactions (Cambridge, England : 2003)
23055639	20120701	Trianthema portulacastrum Linn. (Bishkhapra)	Pharmacognosy reviews
22571258	20120601	In search of a novel antifungal agent: probing molecular interactions of fluconazole and its analogues with model membranes by NMR and DSC techniques	The Journal of pharmacy and pharmacology
22361689	20120407	A search for BACE inhibitors reveals new biosynthetically related pyrrolidones, furanones and pyrroles from a southern Australian marine sponge, Ianthella sp	Organic & biomolecular chemistry

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.047344113
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	152.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2