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| CAS No.: | 13037-60-0 |
|---|---|
| Name: | 2-BROMOPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C7H4BrNS |
| Molecular Weight: | 214.085 |
| Synonyms: | Isothiocyanicacid, o-bromophenyl ester (7CI,8CI);2-Bromophenyl isothiocyanate; |
| EINECS: | 264-732-4 |
| Density: | 1.5 g/cm3 |
| Melting Point: | 20 °C |
| Boiling Point: | 256.4 °C at 760 mmHg |
| Flash Point: | 126.9 °C |
| Appearance: | clear light yellow liquid |
| Hazard Symbols: |
 Xn；  Xi；  C
|
| Risk Codes: | 36/37/38-20/21/22-42 |
| Safety: | 36/37/39-26-45 |
| PSA: | 44.45000 |
| LogP: | 3.18340 |
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Specification
The Benzene,1-bromo-2-isothiocyanato-, with CAS registry number 13037-60-0, belongs to the following product categories: (1)Organic Building Blocks; (2)Sulfur Compounds; (3)Thiocyanates/Isothiocyanates. It has the systematic name of 1-bromo-2-isothiocyanatobenzene. This chemical is a kind of clear light yellow liquid. And the chemical formula of this chemical is C7H4BrNS.
Physical properties of Benzene,1-bromo-2-isothiocyanato-: (1)ACD/LogP: 3.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.96; (4)ACD/LogD (pH 7.4): 3.96; (5)ACD/BCF (pH 5.5): 599; (6)ACD/BCF (pH 7.4): 599; (7)ACD/KOC (pH 5.5): 3385.98; (8)ACD/KOC (pH 7.4): 3385.98; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 50.18 cm3; (15)Molar Volume: 142.4 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 41.6 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 126.9 °C; (20)Enthalpy of Vaporization: 47.4 kJ/mol; (21)Boiling Point: 256.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0248 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-2-isothiocyanato- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. It may cause sensitization by inhalation. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccccc1/N=C=S
(2)InChI: InChI=1/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
(3)InChIKey: PAFORXDSYWMYGP-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
(5)Std. InChIKey: PAFORXDSYWMYGP-UHFFFAOYSA-N