4-Methylbenzyl alcohol - CAS 589-18-4

Technical Data

IUPAC Name:	(4-methylphenyl)methanol
Description:	4-Methylbenzyl alcohol (CAS# 589-18-4) is a useful research chemical.
Molecular Weight:	122.16
Molecular Formula:	C8H10O
Canonical SMILES:	CC1=CC=C(C=C1)CO
InChI:	InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
InChI Key:	KMTDMTZBNYGUNX-UHFFFAOYSA-N
Boiling Point:	217 ℃
Melting Point:	56-61 ℃
Flash Point:	105°C
Purity:	98 %
Density:	0.978 g/cm³
Solubility:	water, 7710 mg/L @ 25 °C (exp)
Appearance:	Needles or off-white crystalline powder.
Storage:	Store at R.T.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00004664
LogP:	1.48730
Refractive Index:	1.5268 (26°C)
Vapor Pressure:	0.01 [mmHg]

GHS Hazard Statement:	H315 (16.31%): 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

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
WO-2021125813-A1	Compound and organic light-emitting device comprising same	20191220
WO-2021125814-A1	Compound and organic light-emitting device comprising same	20191220
WO-2021125835-A1	Heterocyclic compound and organic light-emitting device comprising same	20191220
US-2021188780-A1	Dithioester compound	20191218

PMID	Publication Date	Title	Journal
22963542	20121002	Pressurized liquid extraction of diesel and air particulate standard reference materials: effect of extraction temperature and pressure	Analytical chemistry
22594299	20120619	Atmospheric pressure photoionization mass spectrometry of fullerenes	Analytical chemistry
22567566	20120101	Different stability-indicating chromatographic techniques for the determination of netobimin	Journal of analytical methods in chemistry
22006242	20111201	Improved efficiency of extraction of polycyclic aromatic hydrocarbons (PAHs) from the National Institute of Standards and Technology (NIST) Standard Reference Material Diesel Particulate Matter (SRM 2975) using accelerated solvent extraction	Analytical and bioanalytical chemistry
21928079	20111101	Certified reference material for quantification of polycyclic aromatic hydrocarbons and toxic elements in tunnel dust (NMIJ CRM 7308-a) from the National Metrology Institute of Japan	Analytical and bioanalytical chemistry

Complexity:	72.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	122.073164938
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	122.073164938
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6