Benzoic acid,4-(2-methyl-4-thiazolyl)- supplier

Name
4-(2-METHYL-1,3-THIAZOL-4-YL)BENZOIC ACID
EINECS
CAS No. 294620-60-3
Article Data3
CAS DataBase
Density 1.319 g/cm³
Solubility
Melting Point 262.5-268
Formula C₁₁H₉NO₂S
Boiling Point 410.3 °C at 760 mmHg
Molecular Weight 219.264
Flash Point 201.9 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xi
Synonyms 4-(2-Methyl-1,3-thiazol-4-yl)benzoicacid;4-(2-Methylthiazol-4-yl)benzoic acid;Benzoic acid, 4-(2-methyl-4-thiazolyl)-;
PSA 78.43000
LogP 2.81670

Benzoic acid,4-(2-methyl-4-thiazolyl)- Specification

The Benzoic acid,4-(2-methyl-4-thiazolyl)-, with the CAS registry number 294620-60-3, has the systematic name of 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid. It is a kind of irritant chemical, and the molecular formula of the chemical is C₁₁H₉NO₂S.

The characteristics of Benzoic acid,4-(2-methyl-4-thiazolyl)- are as followings: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.55; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 67.43 Å²; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 59.07 cm³; (14)Molar Volume: 166.2 cm³; (15)Polarizability: 23.41×10^-24cm³; (16)Surface Tension: 57.4 dyne/cm; (17)Density: 1.319 g/cm³; (18)Flash Point: 201.9 °C; (19)Enthalpy of Vaporization: 69.86 kJ/mol; (20)Boiling Point: 410.3 °C at 760 mmHg; (21)Vapour Pressure: 1.82E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c2ccc(c1nc(sc1)C)cc2
(2)InChI: InChI=1/C11H9NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)
(3)InChIKey: NYJHTTLXERQUIV-UHFFFAOYAG

Product Name

4-(2-METHYL-1,3-THIAZOL-4-YL)BENZOIC ACID

Benzoic acid,4-(2-methyl-4-thiazolyl)- Specification

Related Products

Hot Products