p-Toluic acid - CAS 99-94-5

Technical Data

IUPAC Name:	4-methylbenzoic acid
Description:	p-Toluic acid (CAS# 99-94-5) is a useful research chemical.
Molecular Weight:	136.15
Molecular Formula:	C8H8O2
Canonical SMILES:	CC1=CC=C(C=C1)C(=O)O
InChI:	InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key:	LPNBBFKOUUSUDB-UHFFFAOYSA-N
Boiling Point:	274-275 °C
Melting Point:	179-182 °C
Flash Point:	124.7°C
Purity:	95 %
Density:	1.151 g/cm³
Solubility:	less than 1 mg/mL at 66° F (NTP, 1992);0.00 M;0.34 mg/mL at 25 °C
Appearance:	Colourless crystals or white crystalline powder
Storage:	Store at RT.
MDL:	MFCD00002565
LogP:	1.69320
Refractive Index:	1.5086 (20°C)
Stability:	Stable. Incompatible with strong oxidizing agents, strong bases.
Vapor Pressure:	5.08e-05 mmHg

GHS Hazard Statement:	H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2021069666-A1	Built-in micro interfacial enhanced reaction system and process for pta production with px	20200331
WO-2021122978-A1	Non aqueous crosslinkable composition	20191219
WO-2021127333-A1	Trpml modulators	20191219
WO-2021127337-A1	Trpml modulators	20191219
WO-2021125279-A1	Chemically crosslinked alginate gel fiber	20191218

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
22402273	20120710	Degradation pathways of 4-methylmethcathinone in alkaline solution and stability of methcathinone analogs in various pH solutions	Forensic science international
22743629	20120701	Ulnar shortening with the ulna osteotomy locking plate	Operative Orthopadie und Traumatologie
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
22417741	20120515	Sequential treatment of PTA wastewater in a two-stage UASB process: focusing on p-toluate degradation and microbial distribution	Water research

Complexity:	123
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.052429494
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	136.052429494
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3