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7115-16-4

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Basic Information
CAS No.: 7115-16-4
Name: 1-CHLORO-3-METHYL-ISOQUINOLINE
Article Data: 10
Molecular Structure:
Molecular Structure of 7115-16-4 (1-CHLORO-3-METHYL-ISOQUINOLINE)
Formula: C10H8ClN
Molecular Weight: 177.633
Synonyms: 1-Chloro-3-methylisoquinoline;AC1LD1UL;CID640958;ZINC16697546;
Density: 1.225 g/cm3
Boiling Point: 299.4 °C at 760 mmHg
Flash Point: 163.1 °C
PSA: 12.89000
LogP: 3.19660
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Specification

The Isoquinoline,1-chloro-3-methyl- with CAS registry number of 7115-16-4 is also known as AC1LD1UL. The IUPAC name is 1-Chloro-3-methylisoquinoline. In addition, the formula is C10H8ClN and the molecular weight is 177.63.

Physical properties about Isoquinoline,1-chloro-3-methyl- are: (1)ACD/LogP: 3.09; (2)ACD/LogD (pH 5.5): 3.09; (3)ACD/LogD (pH 7.4): 3.09; (4)ACD/BCF (pH 5.5): 130.8; (5)ACD/BCF (pH 7.4): 130.89; (6)ACD/KOC (pH 5.5): 1139.21; (7)ACD/KOC (pH 7.4): 1139.98; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.634; (10)Molar Refractivity: 51.9 cm3; (11)Molar Volume: 144.9 cm3; (12)Surface Tension: 46.5 dyne/cm; (13)Density: 1.225 g/cm3; (14)Flash Point: 163.1 °C; (15)Enthalpy of Vaporization: 51.78 kJ/mol; (16)Boiling Point: 299.4 °C at 760 mmHg; (17)Vapour Pressure: 0.00213 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: Clc2nc(cc1ccccc12)C
2. InChI: InChI=1/C10H8ClN/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H3
3. InChIKey: RWAHYDUCMPRQOP-UHFFFAOYAR
4. Std. InChI: InChI=1S/C10H8ClN/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H3
5. Std. InChIKey: RWAHYDUCMPRQOP-UHFFFAOYSA-N