isoquinoline physicochemical properties
density 1.1±0.1 g/cm3
boiling point 243.2±0.0 °c at 760 mmhg
melting point 26-28 °c (lit.)
molecular formula c9h7n
molecular weight 129.159
flash point 107.2±0.0 °c
exact quality 129.057846
psa 12.89000
logp 1.96
appearance traits slightly yellow solid block or debris
vapor pressure 0.1±0.4 mmhg at 25°c
refractive index 1.642
storage conditions
store in a cool, ventilated warehouse. keep away from fire and water. should be kept away from oxidizer, do not store together. equipped with the appropriate variety and quantity of fire equipment.
stability
avoid contact with strong oxidizing agents.
chemical properties: the isoquinoline is slightly more basic than the quinoline (pka 5.14). it is soluble in dilute acid and has a melting point of 224-225 ° c. it reacts with an alkyl halide or the like to form a quaternary ammonium salt. when oxidized with permanganic acid, pyridine 3,4-dicarboxylic acid and phthalic acid are formed. when isoquinoline is nitrated with a mixed acid, substitution occurs at the 5-position and the 8-position. substitution occurs at the 4-position when directly brominated. when the addition compound of isoquinoline and aluminum trichloride is brominated, substitution occurs in the fifth position.
water solubility practically insoluble
molecular structure
1, molar refractive index: 42.18
2, molar volume (cm3 / mol): 116.7
3, isotonic capacity (90.2k): 305.2
4. surface tension (dyne/cm): 46.6
5, the polarizability (10-24cm3): 16.72
computing chemistry
1. hydrophobic parameter calculation reference value (xlogp): none
2. number of hydrogen bond donors: 0
3. number of hydrogen bond acceptors: 1
4. number of rotatable chemical bonds: 0
5. number of tautomers: none
6. topological molecular polarity surface area 12.9
7. number of heavy atoms: 10
8. surface charge: 0
9. complexity: 111
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 0
12. uncertainty of the number of atomic stereocenters: 0
13. determine the number of chemical bond stereocenters: 0
14. uncertain chemical bond number of stereocenters: 0
15. number of covalent bond units: 1
more
1. properties: colorless flaky crystal or liquid, water-absorbing, alkaline stronger than quinoline. it has a smell similar to fennel oil and anisole.
2. density (g/ml, 30/4 °c): 1.09101
3. melting point (oc): 26.48
4. boiling point (oc, atmospheric pressure): 243.24
5. boiling point (oc, 99.1 kpa): 242.2
6. refractive index (30oc): 1.62078
7. viscosity (mpa·s, 30oc): 3.2528
8. flash point (oc, closed): >107
9. heat of fusion (kj/mol): 5.61
10. heat of combustion (kj/mol): 4702
11. heat generation (kj/mol, liquid, 31oc): 145.18
12. specific heat capacity (kj/(kg·k), 31oc, constant pressure): 1.47
13. critical temperature (oc): 530
14. vapor pressure (kpa, 63.5oc): 0.13
15. body expansion coefficient (k-1, 30oc): 0.000722
16. solubility: it can be miscible with alcohol, ether, benzene, carbon tetrachloride, phenyl acetate, hydrazine, oxonium, etc. it can be miscible with naphthalene in any ratio at 80 °c.