1-Chloro-4-(1,1-dimethylethyl)benzene supplier

Name
1-Chloro-4-(1,1-dimethylethyl)benzene
EINECS 223-598-7
CAS No. 3972-56-3
Article Data55
CAS DataBase
Density 1.003 g/cm³
Solubility
Melting Point 36°C (estimate)
Formula C₁₀H₁₃Cl
Boiling Point 211 °C at 760 mmHg
Molecular Weight 168.666
Flash Point 85 °C
Transport Information
Appearance Colorless Clear Liquid
Safety
Risk Codes R36/37/38
Molecular Structure
Hazard Symbols
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;
PSA 0.00000
LogP 3.63750

1-Chloro-4-(1,1-dimethylethyl)benzene Specification

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

Product Name

1-Chloro-4-(1,1-dimethylethyl)benzene

1-Chloro-4-(1,1-dimethylethyl)benzene Specification

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