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CAS No.: | 83171-39-5 |
---|---|
Name: | 4-(METHYLTHIO)BENZYLAMINE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C8H11NS |
Molecular Weight: | 153.248 |
Synonyms: | Benzylamine,p-(methylthio)- (7CI);(5-Methylthiophen-2-yl)methanamine;4-(Methylthio)benzylamine;4-Methylsulfanylbenzylamine; |
Density: | 1.09 g/cm3 |
Boiling Point: | 265.2 °C at 760 mmHg |
Flash Point: | 114.2 °C |
Hazard Symbols: | Xi,C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 51.32000 |
LogP: | 2.56750 |
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The Benzenemethanamine,4-(methylthio)-, with the CAS registry number 83171-39-5, is also known as 1-[4-(Methylsulfanyl)phenyl]methanamine. This chemical's molecular formula is C8H11NS and molecular weight is 153.24. What's more, its IUPAC name is called (4-Methylsulfanylphenyl)methanamine.
Physical properties about Benzenemethanamine,4-(methylthio)- are: (1) ACD/LogP: 1.58; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.44; (4) ACD/LogD (pH 7.4): -0.28; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 2.38; (9) #H bond acceptors: 1; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 28.54 Å2; (13) Index of Refraction: 1.594; (14) Molar Refractivity: 47.64 cm3; (15) Molar Volume: 140.2 cm3; (16) Surface Tension: 45.3 dyne/cm; (17) Density: 1.09 g/cm3; (18) Flash Point: 114.2 °C; (19) Enthalpy of Vaporization: 50.32 kJ/mol; (20) Boiling Point: 265.2 °C at 760 mmHg; (21) Vapour Pressure: 0.00927 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system, skin and may destroy living tissue on contact. In addition, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: S(c1ccc(cc1)CN)C
(2) InChI: InChI=1/C8H11NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
(3) InChIKey: SBMPBXFNKYJNIC-UHFFFAOYAX