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99513-52-7

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Basic Information
CAS No.: 99513-52-7
Name: Acetic acid, (2-benzothiazolylmethoxy)- (6CI)
Molecular Structure:
Molecular Structure of 99513-52-7 (Acetic acid, (2-benzothiazolylmethoxy)- (6CI))
Formula: C10H9NO3S
Molecular Weight: 223.252
Synonyms: Aceticacid, (2-benzothiazolylmethoxy)- (6CI);
Density: 1.425 g/cm3
Boiling Point: 435.4 °C at 760 mmHg
Flash Point: 217.1 °C
PSA: 87.66000
LogP: 1.89750
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Specification

The Acetic acid,2-(2-benzothiazolylmethoxy)-, with the CAS registry number 99513-52-7, is also known as (1,3-Benzothiazol-2-ylmethoxy)acetic acid. It belongs to the product category of Benzothiazole. This chemical's molecular formula is C10H9NO3S and molecular weight is 223.2484. Its IUPAC name is called 2-(1,3-benzothiazol-2-ylmethoxy)acetate. 

Physical properties of Acetic acid,2-(2-benzothiazolylmethoxy)-: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -1.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.663; (13)Molar Refractivity: 58.06 cm3; (14)Molar Volume: 156.5 cm3; (15)Surface Tension: 66 dyne/cm; (16)Density: 1.425 g/cm3; (17)Flash Point: 217.1 °C; (18)Enthalpy of Vaporization: 72.91 kJ/mol; (19)Boiling Point: 435.4 °C at 760 mmHg; (20)Vapour Pressure: 2.37E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)COCC(=O)[O-]
(2)InChI: InChI=1S/C10H9NO3S/c12-10(13)6-14-5-9-11-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,12,13)/p-1
(3)InChIKey: RQFMQUWXKKGYMC-UHFFFAOYSA-M