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