CAS No.38985-64-7,2-FLUOROPHENYL ISOTHIOCYANATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	38985-64-7
Name:	2-FLUOROPHENYL ISOTHIOCYANATE
Article Data:	33

Formula:	C₇H₄FNS
Molecular Weight:	153.18
Synonyms:	1-Fluoro-2-isothiocyanatobenzene;NSC 129257;o-Fluorophenyl isothiocyanate;
EINECS:	254-237-1
Density:	1.15 g/cm³
Melting Point:	24-26 °C
Boiling Point:	225.4 °C at 760 mmHg
Flash Point:	97.2 °C
Appearance:	colorless to light yellow liquid
Hazard Symbols:	T, Xn, Xi, C
Risk Codes:	36/37/38-20/21/22-34
Safety:	36/37/39-26-23-45-28-27
Transport Information:	UN 2810
PSA:	44.45000
LogP:	2.56000

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Specification

The Benzene,1-fluoro-2-isothiocyanato-, with the CAS registry number 38985-64-7, is also known as 2-Fluorophenyl isothiocyanate. It belongs to the product categories of Phenyl isocyanate&Phenyl isothiocyanate; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. Its EINECS number is 254-237-1. This chemical's molecular formula is C₇H₄FNS and formula weight is 153.18. What's more, its IUPAC name is 1-fluoro-2-isothiocyanatobenzene.

Physical properties of Benzene,1-fluoro-2-isothiocyanato- are: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/BCF (pH 5.5): 169.91; (5)ACD/KOC (pH 5.5): 1374.06; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 44.45 Å²; (10)Index of Refraction: 1.552; (11)Molar Refractivity: 42.5 cm³; (12)Molar Volume: 132.8 cm³; (13)Surface Tension: 33 dyne/cm; (14)Density: 1.15 g/cm³; (15)Flash Point: 97.2 °C; (16)Enthalpy of Vaporization: 44.32 kJ/mol; (17)Boiling Point: 225.4 °C at 760 mmHg; (18)Vapour Pressure: 0.129 mmHg at 25°C.

Uses of Benzene,1-fluoro-2-isothiocyanato-: it can be used to produce N-(2-fluoro-phenyl)-thiobenzamide at the temperature of 0°C. It will need solvent tetrahydrofuran with the reaction of 2 hours. The yield is about 93%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed and can cause burns. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, gloves and eye/face protection. You must take off immediately all contaminated clothing. Remember not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). After contact with skin, you should wash immediately with plenty of ... (to be specified by the manufacturer). In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)N=C=S)F
(2)InChI: InChI=1S/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
(3)InChIKey: OAGDRIUTLPDSMJ-UHFFFAOYSA-N