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CAS No.: | 3972-56-3 |
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Name: | 1-Chloro-4-(1,1-dimethylethyl)benzene |
Article Data: | 55 |
Molecular Structure: | |
Formula: | C10H13Cl |
Molecular Weight: | 168.666 |
Synonyms: | Benzene,1-tert-butyl-4-chloro- (6CI,7CI,8CI);1-Chloro-4-tert-butylbenzene;1-tert-Butyl-4-chlorobenzene;4-Chloro-tert-butylbenzene;4-tert-Butylchlorobenzene;p-Chloro-tert-butylbenzene;p-tert-Butylchlorobenzene; |
EINECS: | 223-598-7 |
Density: | 1.003 g/cm3 |
Melting Point: | 36°C (estimate) |
Boiling Point: | 211 °C at 760 mmHg |
Flash Point: | 85 °C |
Appearance: | Colorless Clear Liquid |
Risk Codes: | R36/37/38 |
PSA: | 0.00000 |
LogP: | 3.63750 |
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The Benzene,1-chloro-4-(1,1-dimethylethyl)-, with the CAS registry number 3972-56-3, is also known as 4-tert-Butylchlorobenzene. It belongs to the product category of Benzene derivates. Its EINECS number is 223-598-7. This chemical's molecular formula is C10H13Cl and formula weight is 168.66. What's more, its IUPAC name is 1-tert-butyl-4-chlorobenzene.
Physical properties of Benzene,1-chloro-4-(1,1-dimethylethyl)- are: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.5; (4)Index of Refraction: 1.501; (5)Molar Refractivity: 49.53 cm3; (6)Molar Volume: 168 cm3; (7)Surface Tension: 29.3 dyne/cm; (8)Density: 1.003 g/cm3; (9)Flash Point: 85 °C; (10)Enthalpy of Vaporization: 42.9 kJ/mol; (11)Boiling Point: 211 °C at 760 mmHg; (12)Vapour Pressure: 0.271 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,6-di-tert-butyl-benzene-1,2-diol, chlorobenzene. This reaction will need reagent sulfuric acid. The yield is about 90%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)Cl
(2)InChI: InChI=1S/C10H13Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
(3)InChIKey: XRTANKYQJQXSFP-UHFFFAOYSA-N