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589-18-4

Basic Information
CAS No.: 589-18-4
Name: 4-Methylbenzyl alcohol
Article Data: 516
Molecular Structure:
Molecular Structure of 589-18-4 (4-Methylbenzyl alcohol)
Formula: C8H10O
Molecular Weight: 122.167
Synonyms: Benzylalcohol, p-methyl- (8CI);(4-Methylphenyl)methanol;(4-Tolyl)methanol;4-(Hydroxymethyl)toluene;4-Methylbenzenemethanol;NSC3992;p-Methylbenzyl alcohol;p-Tolualcohol;p-Toluic alcohol;p-Toluylalcohol;p-Tolylcarbinol;p-Tolylmethanol;
EINECS: 209-639-1
Density: 1.022 g/cm3
Melting Point: 59-61 °C(lit.)
Boiling Point: 218.4 °C at 760 mmHg
Flash Point: 105 °C
Solubility: 0.1-1 g/100 mL at 21.5 C
Appearance: Needles or off-white crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 20.23000
LogP: 1.48730
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 4-Methyl-benzenemethanol is an organic compound with the formula C8H10O. The IUPAC name of this chemical is (4-methylphenyl)methanol. With the CAS registry number 589-18-4, it is also named asbenzenemethanol, 4-methyl- . The product's categories are Benzhydrols, Benzyl & Special Alcohols; Alcohols; C7 to C8; Oxygen Compounds. Besides, it is a needles or off-white crystalline powder, which should be stored in a closed cool and dry place. It is used as intermediates in organic synthesis, it can be prepared plasticizers, organic tin stabilizers of vinyl chloride, non-Hg pesticides and perfume and surfactant.

Physical properties about 4-Methyl-benzenemethanol are: (1)ACD/LogP: 1.50; (2)ACD/LogD (pH 5.5): 1.49; (3)ACD/LogD (pH 7.4): 1.49; (4)ACD/BCF (pH 5.5): 8.05; (5)ACD/BCF (pH 7.4): 8.05; (6)ACD/KOC (pH 5.5): 154.92; (7)ACD/KOC (pH 7.4): 154.92; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 37.52 cm3; (14)Molar Volume: 119.5 cm3; (15)Polarizability: 14.87×10-24cm3; (16)Surface Tension: 38.8 dyne/cm; (17)Density: 1.022 g/cm3; (18)Flash Point: 105 °C; (19)Enthalpy of Vaporization: 48.07 kJ/mol; (20)Boiling Point: 218.4 °C at 760 mmHg; (21)Vapour Pressure: 0.0733 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methyl-benzoic acid methyl ester. This reaction will need reagent NaBH4 and solvent H2O, dioxane. The reaction time is 12 hours at ambient temperature. The yield is about 80%.



Uses of 4-Methyl-benzenemethanol: it can be used to produce 4-methyl-benzaldehyde. It will need reagent O2, tetra-O-acetylriboflavin, sodium dodecylsulfate and solvent H2O.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: OCc1ccc(cc1)C
(2)InChI: InChI=1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
(3)InChIKey: KMTDMTZBNYGUNX-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
(5)Std. InChIKey: KMTDMTZBNYGUNX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 324mg/kg (324mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.
mouse LD50 oral 1400mg/kg (1400mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 347, 1962.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 839, 1982.
rat LD50 oral 3900mg/kg (3900mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 839, 1982.