3-CHLOROCOUMARIN (CAS: 92-45-5) - Chemical Structure and Molecular Formula
3-CHLOROCOUMARIN (CAS: 92-45-5) - Chemical Structure Thumbnail

3-CHLOROCOUMARIN

Catalog No:   FT-0631448

CAS No:   92-45-5

  • Chemical Name:  3-CHLOROCOUMARIN
  • Molecular Formula:  C9H5ClO2
  • Molecular Weight:  180.59
  • InChI Key:  CKCOPMSBJBNBCQ-UHFFFAOYSA-N
  • InChI:  InChI=1S/C9H5ClO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
Product pricing and availability information
Assay Pack Size Price Stock Action
98% 1g N/A N/A
98% 5g N/A N/A
98% Bulk Quantity N/A N/A
FW: 180.588
CAS: 92-45-5
Flash_Point: 175.0±20.0 °C
MF: C9H5ClO2
Symbol: Warning
Bolling_Point: 325.4±30.0 °C at 760 mmHg
Melting_Point: 121-125ºC(lit.)
Product_Name: coumarin, 3-chloro-
Density: 1.4±0.1 g/cm3
FW: 180.588
MF: C9H5ClO2
Flash_Point: 175.0±20.0 °C
Refractive_Index: 1.618
Vapor_Pressure: 0.0±0.7 mmHg at 25°C
Bolling_Point: 325.4±30.0 °C at 760 mmHg
Exact_Mass: 179.997803
PSA: 30.21000
Computational_Chemistry: ['1. XlogP :27 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :N/A ', '6. TPSA 263 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :235 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :0 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
Molecular_Structure: ['1 . Molar refractive index 4496 ', '2 . Molar volume 1283 ', '3 . Parachor （902K）3408 ', '4 . Surface tension 497 ', '5 . Polarizability 1782']
LogP: 2.03
Melting_Point: 121-125ºC(lit.)
Density: 1.4±0.1 g/cm3
Personal_Protective_Equipment: dust mask type N95 (US);Eyeshields;Faceshields;Gloves
Symbol: GHS07
Warning_Statement: P305 + P351 + P338
Safety_Statements: H302-H319
RIDADR: NONH for all modes of transport
Risk_Statements(EU): R22
Hazard_Codes: Xn: Harmful;
HS_Code: 2932209090

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