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81765-97-1

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Basic Information
CAS No.: 81765-97-1
Name: 4-CHLORO-2-METHYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE
Article Data: 8
Molecular Structure:
Molecular Structure of 81765-97-1 (4-CHLORO-2-METHYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE)
Formula: C11H11ClN2S
Molecular Weight: 238.741
Synonyms: NSC 153328;4-Chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;
Density: 1.367 g/cm3
Melting Point: 94 °C
Boiling Point: 310.9 °C at 760 mmHg
Flash Point: 141.8 °C
PSA: 54.02000
LogP: 3.53190
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Specification

The [1]Benzothieno[2,3-d]pyrimidine,4-chloro-5,6,7,8-tetrahydro-2-methyl-, with the CAS registry number 81765-97-1, is also known as 4-Chloro-2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine. This chemical's molecular formula is C11H11ClN2S and molecular weight is 238.74. What's more, both its IUPAC name and systematic name are the same which is called 4-Chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Physical properties about [1]Benzothieno[2,3-d]pyrimidine,4-chloro-5,6,7,8-tetrahydro-2-methyl- are: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 54.02 Å2; (7)Index of Refraction: 1.669; (8)Molar Refractivity: 65.16 cm3; (9)Molar Volume: 174.5 cm3; (10)Surface Tension: 58.3 dyne/cm; (11)Density: 1.367 g/cm3; (12)Flash Point: 141.8 °C; (13) Enthalpy of Vaporization: 52.98 kJ/mol; (14)Boiling Point: 310.9 °C at 760 mmHg; (15)Vapour Pressure: 0.00106 mmHg at 25 °C; (16)Melting Point: 94 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc2nc(nc1sc3c(c12)CCCC3)C
(2) InChI: InChI=1/C11H11ClN2S/c1-6-13-10(12)9-7-4-2-3-5-8(7)15-11(9)14-6/h2-5H2,1H3
(3) InChIKey: VBBUCJFANWYVMU-UHFFFAOYAY