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Name |
3-(Bromomethyl)isoquinoline |
EINECS | N/A |
CAS No. | 54804-44-3 | Density | 1.518 g/cm3 |
PSA | 12.89000 | LogP | 3.12970 |
Solubility | N/A | Melting Point |
270-325 °C (decomp) |
Formula | C10H8BrN | Boiling Point | 322.147 °C at 760 mmHg |
Molecular Weight | 222.08 | Flash Point | 148.629 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-(Bromomethyl)isoquinoline;3-Bromomethyl-2-benzazine; |
Article Data | 7 |
The Isoquinoline, 3-(bromomethyl)-, with the CAS registry number 54804-44-3, is also known as 3-Bromomethyl-2-benzazine. This chemical's molecular formula is C10H8BrN and molecular weight is 222.08. What's more, its systematic name is 3-(Bromomethyl)isoquinoline.
Physical properties of Isoquinoline, 3-(bromomethyl)- are: (1)ACD/LogP: 2.658; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 60.27; (6)ACD/BCF (pH 7.4): 61.60; (7)ACD/KOC (pH 5.5): 650.23; (8)ACD/KOC (pH 7.4): 664.62; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 54.835 cm3; (15)Molar Volume: 146.265 cm3; (16)Polarizability: 21.738×10-24cm3; (17)Surface Tension: 52.76 dyne/cm; (18)Density: 1.518 g/cm3; (19)Flash Point: 148.629 °C; (20)Enthalpy of Vaporization: 54.154 kJ/mol; (21)Boiling Point: 322.147 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1cc2ccccc2cn1
(2)Std. InChI: InChI=1S/C10H8BrN/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H,6H2
(3)Std. InChIKey: AXSPMUDWTDIMLH-UHFFFAOYSA-N