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CAS No.: | 57774-77-3 |
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Name: | 4-(TERT-BUTYL)BENZENE-1-CARBOTHIOAMIDE |
Molecular Structure: | |
Formula: | C11H15NS |
Molecular Weight: | 193.313 |
Synonyms: | 4-(tert-Butyl)thiobenzamide; |
Density: | 1.058 g/cm3 |
Melting Point: | 145-148 °C |
Boiling Point: | 288.7 °C at 760 mmHg |
Flash Point: | 128.4 °C |
Appearance: | yellow crystalline powder |
Hazard Symbols: | Xn |
Risk Codes: | 36/37/38-22 |
Safety: | 37/39-26 |
PSA: | 58.11000 |
LogP: | 3.31860 |
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The Benzenecarbothioamide, 4-(1, 1-dimethylethyl)-, with the CAS registry number of 57774-77-3, is also known as 4-tert-Butylthiobenzamide. It belongs to the product categories of Thioamide. This chemical's molecular formula is C11H15NS and molecular weight is 193.31. What's more, its IUPAC name is 4-tert-Butylbenzenecarbothioamide. Besides, this chemical must be kept in cold storage at 4 °C. Meanwhile, it should be avoided contact with oxidant.
Physical properties about Benzenecarbothioamide, 4-(1, 1-dimethylethyl)- are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 153.28; (6)ACD/BCF (pH 7.4): 153.29; (7)ACD/KOC (pH 5.5): 1276.37; (8)ACD/KOC (pH 7.4): 1276.46; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.33 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 60.83 cm3; (15)Molar Volume: 182.6 cm3; (16)Surface Tension: 44.2 dyne/cm; (17)Density: 1.058 g/cm3; (18)Flash Point: 128.4 °C; (19)Enthalpy of Vaporization: 52.79 kJ/mol; (20)Boiling Point: 288.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00231 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful if swallowed. During using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C(c1ccc(cc1)C(C)(C)C)N
(2) InChI: InChI=1/C11H15NS/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
(3) InChIKey: HZODWYBXBKXJLB-UHFFFAOYAZ