Name: 4-TERT-BUTYLPHENYL ISOCYANATE
SKU: 1943-67-5

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Basic Information

Molecular Structure:
CAS No.:	1943-67-5
Name:	4-TERT-BUTYLPHENYL ISOCYANATE
Article Data:	11

Formula:	C₁₁H₁₃NO
Molecular Weight:	175.23
Synonyms:	1-tert-Butyl-4-isocyanatobenzene;4-(tert-Butyl)phenyl isocyanate;
Density:	0.94 g/cm³
Boiling Point:	231.8 °C at 760 mmHg
Flash Point:	82 °C
Hazard Symbols:	Xn,T
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
PSA:	29.43000
LogP:	2.95140

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Specification

The Benzene,1-(1,1-dimethylethyl)-4-isocyanato-, with the CAS registry number 1943-67-5, is also known as 4-(tert-Butyl)phenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₁₁H₁₃NO and molecular weight is 175.23. What's more, its systematic name is 1-tert-butyl-4-isocyanatobenzene.

Physical properties of Benzene,1-(1,1-dimethylethyl)-4-isocyanato- are: (1)ACD/LogP: 4.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.27; (4)ACD/LogD (pH 7.4): 4.27; (5)ACD/BCF (pH 5.5): 1036.51; (6)ACD/BCF (pH 7.4): 1036.51; (7)ACD/KOC (pH 5.5): 5013.57; (8)ACD/KOC (pH 7.4): 5013.57; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 54.57 cm³; (15)Molar Volume: 185.8 cm³; (16)Polarizability: 21.63×10^-24cm³; (17)Surface Tension: 32 dyne/cm; (18)Density: 0.94 g/cm³; (19)Flash Point: 82 °C; (20)Enthalpy of Vaporization: 46.84 kJ/mol; (21)Boiling Point: 231.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0612 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health at low levels. It is harmful by inhalation, in contact with skin and if swallowed. The product is also 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. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/c1ccc(cc1)C(C)(C)C
(2)Std. InChI: InChI=1S/C11H13NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
(3)Std. InChIKey: WUWBDQJTQTVBSQ-UHFFFAOYSA-N