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3-Chlorocoumarin

3-Chlorocoumarin Structural Formula

Structural formula

Business number 024P
Molecular formula C9H5ClO2
Molecular weight 180.59
label

None

Numbering system

CAS number:92-45-5

MDL number:MFCD00024073

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24880999

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.96

2. Molar volume (cm3/mol): 128.3

3. Isotonic specific volume (90.2K ): 340.8

4. Surface tension (dyne/cm): 49.7

5. Polarizability (10-24cm3): 17.82

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 235

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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