CAS No.158654-75-2,Isoquinoline, 7-(bromomethyl)- (9CI) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	158654-75-2
Name:	Isoquinoline, 7-(bromomethyl)- (9CI)

Formula:	C₁₀H₈BrN
Molecular Weight:	222.08122
Synonyms:	7-(Bromomethyl)isoquinoline;
Density:	1.518 g/cm³
Boiling Point:	337.3 °C at 760 mmHg
Flash Point:	157.8 °C
PSA:	12.89000
LogP:	3.12970

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Specification

The Isoquinoline,7-(bromomethyl)-, with the CAS registry number 158654-75-2, is also known as Isoquinoline, 7-(bromomethyl)- (9CI). It belongs to the product category of Pyridine. This chemical's molecular formula is C₁₀H₈BrN and molecular weight is 222.08122. What's more, its systematic name is called 7-(Bromomethyl)isoquinoline.

Physical properties about Isoquinoline,7-(bromomethyl)- are: (1) ACD/LogP: 2.66; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.53; (4) ACD/LogD (pH 7.4): 2.66; (5) ACD/BCF (pH 5.5): 45.92; (6) ACD/BCF (pH 7.4): 61.36; (7) ACD/KOC (pH 5.5): 495.46; (8) ACD/KOC (pH 7.4): 661.96; (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: 54.83 cm³; (15) Molar Volume: 146.2 cm³; (16) Surface Tension: 52.7 dyne/cm; (17) Density: 1.518 g/cm³; (18) Flash Point: 157.8 °C; (19) Enthalpy of Vaporization: 55.75 kJ/mol; (20) Boiling Point: 337.3 °C at 760 mmHg; (21) Vapour Pressure: 0.000208 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1cc2cnccc2cc1
(2) InChI: InChI=1/C10H8BrN/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1-5,7H,6H2
(3) InChIKey: CIIDCMOAXHCLDK-UHFFFAOYAW