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| CAS No.: | 66090-36-6 |
|---|---|
| Name: | 3-CHLOROBENZOYL ISOTHIOCYANATE |
| Article Data: | 26 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H4ClNOS |
| Molecular Weight: | 197.645 |
| Synonyms: | 3-Chlorobenzoylisothiocyanate;m-Chlorobenzoyl isothiocyanate; |
| Density: | 1.29 g/cm3 |
| Melting Point: | 140 ºC |
| Boiling Point: | 301.8 °C at 760 mmHg |
| Flash Point: | 136.3 °C |
| Hazard Symbols: |
 Xi,  C
|
| Risk Codes: | 20/21/22-34 |
| Safety: | 26-36/37/39 |
| PSA: | 61.52000 |
| LogP: | 2.58300 |
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- Total:14 Page 1 of 1 1
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Specification
The CAS registry number of Benzoylisothiocyanate, 3-chloro- is 66090-36-6. This chemical's molecular formula is C8H4ClNOS and molecular weight is 197.6415. What's more, both its IUPAC name and systematic name are the same which is called 3-Chlorobenzoyl isothiocyanate.
Physical properties about Benzoylisothiocyanate, 3-chloro- are: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.6; (4)ACD/LogD (pH 7.4): 3.6; (5)ACD/BCF (pH 5.5): 319.07; (6)ACD/BCF (pH 7.4): 319.07; (7)ACD/KOC (pH 5.5): 2157.2; (8)ACD/KOC (pH 7.4): 2157.2; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.52 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 52.69 cm3; (15)Molar Volume: 152.7 cm3; (16)Polarizability: 20.88×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 136.3 °C; (20)Enthalpy of Vaporization: 54.19 kJ/mol; (21)Boiling Point: 301.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00103 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it may destroy living tissue on contact and cause inflammation to the skin or other mucous membranes. Besides, it is harmful by inhalation, in contact with skin and if swallowed. In addition, this chemical may cause burns. During using it, wear suitable protective clothing, 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: O=C(\N=C=S)c1cc(Cl)ccc1
(2) InChI: InChI=1/C8H4ClNOS/c9-7-3-1-2-6(4-7)8(11)10-5-12/h1-4H
(3) InChIKey: ZUISLKTWVWIULT-UHFFFAOYAR