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52260-30-7

Basic Information
CAS No.: 52260-30-7
Name: Benzene,1-isocyanato-2-(methylthio)-
Molecular Structure:
Molecular Structure of 52260-30-7 (Benzene,1-isocyanato-2-(methylthio)-)
Formula: C8H7NOS
Molecular Weight: 165.21
Synonyms: 1-Isocyanato-2-(methylsulfanyl)benzene;2-Methylthiophenyl isocyanate;
EINECS:
Density: 1.11 g/cm3
Melting Point:
Boiling Point: 237 °C at 760 mmHg
Flash Point: 97.1 °C
Solubility:
Appearance:
Hazard Symbols: HarmfulXn, IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 23-26-36
Transport Information: UN 2922
PSA: 54.73000
LogP: 2.37580
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Specification

The Benzene, 1-isocyanato-2-(methylthio)-, with the CAS registry number 52260-30-7, is also known as 2-(Methylthio)phenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C8H7NOS and molecular weight is 165.21. What's more, its IUPAC name is 1-Isocyanato-2-methylsulfanylbenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about Benzene, 1-isocyanato-2-(methylthio)- are: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.3; (4)ACD/LogD (pH 7.4): 3.3; (5)ACD/BCF (pH 5.5): 189.08; (6)ACD/BCF (pH 7.4): 189.08; (7)ACD/KOC (pH 5.5): 1483.28; (8)ACD/KOC (pH 7.4): 1483.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.73 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 48.39 cm3; (15)Molar Volume: 148.3 cm3; (16)Polarizability: 19.18×10-24 cm3; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 97.1 °C; (20)Enthalpy of Vaporization: 47.38 kJ/mol; (21)Boiling Point: 237 °C at 760 mmHg; (22)Vapour Pressure: 0.0459 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 by inhalation, in contact with skin and if swallowed. Besides, the vapour of this chemical can not be breathed. 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/c1ccccc1SC
(2) InChI: InChI=1/C8H7NOS/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
(3) InChIKey: WQXASSKJZYKJSI-UHFFFAOYAZ