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Home> Encyclopedia > Hot Product Listed 4   > 4-Fluoro-2-benzothiazolecarboxylic acid
479028-70-1 structure

4-Fluoro-2-benzothiazolecarboxylic acid

Iupac Name:4-fluoro-1,3-benzothiazole-2-carboxylic acid
CAS No.:479028-70-1
Molecular Weight:197.183
Molecular Formula:C8H4FNO2S (isomer)
Properties
Density
1.603
Boiling Point
382.463°C at 760 mmHg
Refractive Index
1.699
Flash Point
185.107°C
HS Code
2934999090
Safety and Handling
Specification

The systematic name of 4-Fluoro-2-benzothiazolecarboxylic acid is 4-fluoro-1,3-benzothiazole-2-carboxylic acid. With the CAS registry number 479028-70-1, it is also named as 2-Benzothiazolecarboxylicacid,4-fluoro-(9CI). The product's category is benzothiazole. In addition, its molecular formula is C8H4FNO2S and its molecular weight is 197.19. 

The other characteristics of 4-Fluoro-2-benzothiazolecarboxylic acid can be summarized as: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 3; (8)H bond donors: 1; (9)Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.43 Å2; (11)Index of Refraction: 1.699; (12)Molar Refractivity: 47.495 cm3; (13)Molar Volume: 122.992 cm3; (14)Polarizability: 18.828×10-24cm3; (15)Surface Tension: 71.517 dyne/cm; (16)Density: 1.603 g/cm3; (17)Flash Point: 185.107 °C; (18)Enthalpy of Vaporization: 66.546 kJ/mol; (19)Boiling Point: 382.463 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:c1cc(c2c(c1)sc(n2)C(=O)O)F
InChI:InChI=1/C8H4FNO2S/c9-4-2-1-3-5-6(4)10-7(13-5)8(11)12/h1-3H,(H,11,12)
InChIKey:KFFJBGWTRIOOEN-UHFFFAOYAI
Std. InChI:InChI=1S/C8H4FNO2S/c9-4-2-1-3-5-6(4)10-7(13-5)8(11)12/h1-3H,(H,11,12)
Std. InChIKey:KFFJBGWTRIOOEN-UHFFFAOYSA-N

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:197.183g/mol
  • Molecular Formula:C8H4FNO2S
  • Compound Is Canonicalized:True
  • Exact Mass:196.995
  • Monoisotopic Mass:196.995
  • Complexity:226
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:78.4A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByMQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwQACAAACAiB1ggwybIIEgis ASTyTASD8KBjCDhImDygRJgKIKLgkbGEIAhggAD4yAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAA AA==
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Recommended Suppliers
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  • Tel:86-571-87396430
  • Fax:86-571-87396431
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