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Phenol,4-(phenylmethyl)-

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Phenol,4-(phenylmethyl)-

EINECS 202-950-3
CAS No. 101-53-1 Density 1.101 g/cm3
PSA 20.23000 LogP 2.98300
Solubility 99.99mg/L(25 oC) Melting Point 79-81 °C(lit.)
Formula C13H12O Boiling Point 321.9 °C at 760 mmHg
Molecular Weight 184.238 Flash Point 154.2 °C
Transport Information N/A Appearance white solid
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 101-53-1 (4-BENZYLPHENOL) Hazard Symbols IrritantXi
Synonyms

p-Cresol, a-phenyl- (6CI,8CI);1-Hydroxy-4-(phenylmethyl)benzene;4-(Phenylmethyl)phenol;4-Benzylphenol;4-Hydroxydiphenylmethane;4-Hydroxyditane;AI 3-1932;Fesiasept;NSC 8078;p-Benzylphenol;p-Hydroxydiphenyl methane;a-Phenyl-p-cresol;

Article Data 139

Phenol,4-(phenylmethyl)- Specification

The Phenol,4-(phenylmethyl)-, with the CAS registry number 101-53-1, is also known as p-Cresol, .alpha.-phenyl-. It belongs to the product categories of Pharmaceutical Raw Materials; Aromatics Compounds; Building Blocks for Liquid Crystals; Functional Materials; Phenols (Building Blocks for Liquid Crystals); Aromatics. Its EINECS number is 202-950-3. This chemical's molecular formula is C13H12O and formula weight is 184.23. What's more, its IUPAC name is called 4-benzylphenol. This chemical is white solid. Its classification code is Drug / Therapeutic Agent.

Physical properties of Phenol,4-(phenylmethyl)-: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)#H bond acceptors: 1; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 3; (8)Index of Refraction: 1.602; (9)Molar Refractivity: 57.44 cm3; (10)Molar Volume: 167.2 cm3; (11)Surface Tension: 45 dyne/cm; (12)Density: 1.101 g/cm3; (13)Flash Point: 154.2 °C; (14)Enthalpy of Vaporization: 58.61 kJ/mol; (15)Boiling Point: 321.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000154 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-hydroxy-benzophenone. This reaction will need reagent Raney nickel, aqueous NaOH. The reaction temperature is 90 ℃.

Uses of Phenol,4-(phenylmethyl)-: it can be used to produce 2-(4-benzylphenoxy)ethanol at temperature of 60 °C. This reaction is a kind of Alkylation. It will need reagent K2CO3 and solvent dimethylformamide, acetone with reaction time of 18 hours. The yield is about 85%.

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

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC2=CC=C(C=C2)O
(2)InChI: InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2
(3)InChIKey: HJSPWKGEPDZNLK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 20gm/kg (20000mg/kg)   Antibiotics and Chemotherapy Vol. 4, Pg. 917, 1954.

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