1,3-Benzothiazole-2-carboxylic acid supplier

Name
BENZOTHIAZOLE-2-CARBOXYLIC ACID
EINECS
CAS No. 3622-04-6
Article Data37
CAS DataBase
Density 1.509 g/cm³
Solubility
Melting Point 148ºC
Formula C₈H₅NO₂S
Boiling Point 378.487 °C at 760 mmHg
Molecular Weight 179.199
Flash Point 182.703 °C
Transport Information
Appearance
Safety
Risk Codes Xn:Harmful;
Molecular Structure
Hazard Symbols R22:Harmful if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms 2-Carboxybenzothiazole;1,3-Benzothiazol-2-carboxylic acid;
PSA 78.43000
LogP 1.99450

1,3-Benzothiazole-2-carboxylic acid Specification

The 1,3-Benzothiazole-2-carboxylic acid, with the CAS registry number 3622-04-6, is also known as 2-Carboxybenzothiazole. It belongs to the product category of Benzothiazole. This chemical's molecular formula is C₈H₅NO₂S and molecular weight is 179.20. What's more, its systematic name is 1,3-Benzothiazole-2-carboxylic acid.

Physical properties of 1,3-Benzothiazole-2-carboxylic acid are: (1)ACD/LogP: 1.893; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): -1.24; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 78.43 Å²; (13)Index of Refraction: 1.732; (14)Molar Refractivity: 47.501 cm³; (15)Molar Volume: 118.782 cm³; (16)Polarizability: 18.831×10^-24cm³; (17)Surface Tension: 75.8 dyne/cm; (18)Density: 1.509 g/cm³; (19)Flash Point: 182.703 °C; (20)Enthalpy of Vaporization: 66.076 kJ/mol; (21)Boiling Point: 378.487 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nc2ccccc2s1
(2)Std. InChI: InChI=1S/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
(3)Std. InChIKey: UUVDQMYRPUHXPB-UHFFFAOYSA-N

Product Name

BENZOTHIAZOLE-2-CARBOXYLIC ACID

1,3-Benzothiazole-2-carboxylic acid Specification

Related Products

Hot Products