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CAS No.: | 24277-44-9 |
---|---|
Name: | D-ALPHA-METHYLBENZYL ISOTHIOCYANATE |
Article Data: | 41 |
Molecular Structure: | |
Formula: | C9H9NS |
Molecular Weight: | 163.243 |
Synonyms: | Benzene,(1-isothiocyanatoethyl)-, (R)-;Isothiocyanic acid, a-methylbenzyl ester, (R)-(-)- (8CI);(R)-1-Phenylethylisothiocyanate;(R)-a-Methylbenzyl isothiocyanate;[(1R)-1-Isothiocyanatoethyl]benzene;D-alpha-Methylbenzyl isothiocyanate; |
EINECS: | -0 |
Density: | 1.01 g/cm3 |
Boiling Point: | 246.4 °C at 760 mmHg |
Flash Point: | 102.3 °C |
Appearance: | yellow liquid |
Hazard Symbols: | Xn |
Risk Codes: | 36/37/38-42 |
Safety: | 22-26-45 |
PSA: | 44.45000 |
LogP: | 2.85040 |
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The Benzene,[(1R)-1-isothiocyanatoethyl]-, with the CAS registry number 24277-44-9, is also known as (R)-1-Phenylethylisothiocyanate. This chemical's molecular formula is C9H9NS and molecular weight is 163.24. What's more, its systematic name is [(1R)-1-isothiocyanatoethyl]benzene. Its storage temperature is 2 - 8°C. Moreover, it should be protected from oxides, alcohol and moisture.
Physical properties of Benzene,[(1R)-1-isothiocyanatoethyl]- are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.36 ; (4)ACD/LogD (pH 7.4): 3.36; (5)ACD/BCF (pH 5.5): 211.45; (6)ACD/BCF (pH 7.4): 211.45; (7)ACD/KOC (pH 5.5): 1606.9; (8)ACD/KOC (pH 7.4): 1606.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 51.66 cm3; (15)Molar Volume: 161.3 cm3; (16)Polarizability: 20.48×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 102.3 °C; (20)Enthalpy of Vaporization: 46.39 kJ/mol; (21)Boiling Point: 246.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0427 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It may cause sensitisation by inhalation. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C1=CC=CC=C1)N=C=S
(2)Isomeric SMILES: C[C@H](C1=CC=CC=C1)N=C=S
(3)InChI: InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
(4)InChIKey: QQCJPTVZIZVKEZ-MRVPVSSYSA-N