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Basic Information
CAS No.: 68480-30-8
Name: 2-octyl-2H-isothiazol-3-one hydrochloride
Molecular Structure:
Molecular Structure of 68480-30-8 (2-octyl-2H-isothiazol-3-one hydrochloride)
Formula: C11H19NOS.ClH
Molecular Weight: 249.805
Synonyms: 3(2H)-Isothiazolone,2-octyl-, hydrochloride (9CI);2-n-Octyl-4-isothiazolin-3-one hydrochloride;2-octyl-2H-isothiazol-3-one hydrochloride;
EINECS: 270-908-1
Boiling Point: 304.5 °C at 760 mmHg
Flash Point: 137.9 °C
PSA: 50.24000
LogP: 4.07230
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Specification

The 3(2H)-Isothiazolone,2-octyl-, hydrochloride (1:1) with CAS registry number of 68480-30-8 is also known as 2-Octyl-2H-isothiazol-3-one hydrochloride. The IUPAC name is 2-Octyl-1,2-thiazol-3-one hydrochloride. Its EINECS registry number is 270-908-1. In addition, the formula is C11H19NOS.ClH and the molecular weight is 249.80.

Physical properties about this chemical are:(1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.77; (4)ACD/LogD (pH 7.4): 3.77; (5)ACD/BCF (pH 5.5): 433.72; (6)ACD/BCF (pH 7.4): 433.72; (7)ACD/KOC (pH 5.5): 2687.3; (8)ACD/KOC (pH 7.4): 2687.3; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 45.61Å2; (13)Flash Point: 137.9 °C; (14)Enthalpy of Vaporization: 54.49 kJ/mol; (15)Boiling Point: 304.5 °C at 760 mmHg; (16)Vapour Pressure: 0.000872 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1.SMILES: Cl.O=C1/C=C\SN1CCCCCCCC
2. InChI: InChI=1/C11H19NOS.ClH/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12;/h8,10H,2-7,9H2,1H3;1H
3. InChIKey: DPGJMCSIMCJAOO-UHFFFAOYAD
4. Std. InChI: InChI=1S/C11H19NOS.ClH/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12;/h8,10H,2-7,9H2,1H3;1H
5. Std. InChIKey: DPGJMCSIMCJAOO-UHFFFAOYSA-N