Basic information
- Name:
Phenol,2-amino-4-(1,1-dimethylethyl)-
- Superlist Name:
- 2-Amino-4-tert-butylphenol
- CAS No.:
1199-46-8
- Molecular Structure:
- Formula:
- C10H15NO
- Molecular Weight:
- 165.23
- Synonyms:
- Phenol,2-amino-4-tert-butyl- (6CI,7CI,8CI);2-Amino-4-(1,1-dimethylethyl)phenol;2-Amino-4-t-butylphenol;2-Hydroxy-5-tert-butylaniline;4-tert-Butyl-2-aminophenol;5-tert-Butyl-2-hydroxyaniline;NSC 23803;o-Amino-p-tert-butylphenol;
- EINECS:
- 214-844-4
- Density:
- 1.053 g/cm3
- Melting Point:
- 160-164 ºC
- Boiling Point:
- 274.9 ºC at 760 mmHg
- Flash Point:
- 120.1 ºC
- Appearance:
- white crystals
- Hazard Symbols:
Xn- Risk Codes:
- 20/21/22-36/37/38
- Safety Description:
- 26-37/39 Details
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Specification
The Phenol,2-amino-4-(1,1-dimethylethyl)-, with the CAS registry number 1199-46-8, has the IUPAC name of 2-amino-4-tert-butylphenol. For being a kind of beige to brown crystalline powder, it is soluble in ethanol, diethyl ether and chloroform while insoluble in cold water. Besides, its product categories are including Industrial/Fine Chemicals; Aromatic Phenols; Phenoles and thiophenoles; Acetone series; Organic Building Blocks; Oxygen Compounds; Phenols.
The characteristics of this chemical are as below: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.04; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 19.86; (6)ACD/BCF (pH 7.4): 24.28; (7)ACD/KOC (pH 5.5): 278.59; (8)ACD/KOC (pH 7.4): 340.55; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 12.47; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 50.75 cm3; (15)Molar Volume: 156.8 cm3; (16)Polarizability: 20.12×10-24 cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.053 g/cm3; (19)Flash Point: 120.1 °C; (20)Enthalpy of Vaporization: 53.4 kJ/mol; (21)Boiling Point: 274.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00313 mmHg at 25°C; (23)Exact Mass: 165.115364; (24)MonoIsotopic Mass: 165.115364; (25)Topological Polar Surface Area: 46.2; (26)Heavy Atom Count: 12; (27)Complexity: 150; (28)Covalently-Bonded Unit Count: 1.
Use of this chemical: Phenol,2-amino-4-(1,1-dimethylethyl)- could react with acetic acid anhydride to produce N-(2-hydroxy-4-tert-butylphenyl)acetamide. This reaction could happen in the presence of the solvent of toluene with its yield of 90%.
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When comes to its usage, it is widely applied in many ways. It could be used in producing the fluorescent [optical] whitening agent such as OB, MN, EFT, ER, ERM. And it could also be used in the production of pesticide, dyes and others.
When you are dealing with this chemical, you should be more cautious. For being a kind of harmful chemical, it may cause damage to health. And it is irritating to eyes, respiratory system and skin and it will be dangerous if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In adddition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1)O)N
(2)InChI: InChI=1S/C10H15NO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,11H2,1-3H3
(3)InChIKey: RPJUVNYXHUCRMG-UHFFFAOYSA-N