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| CAS No.: | 6639-57-2 |
|---|---|
| Name: | Benzothiazole-2-carboxaldehyde |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C8H5NOS |
| Molecular Weight: | 163.2 |
| Synonyms: | RARECHEM AM LA 0033;BENZOTHIAZOLE-2-CARBOXALDEHYDE;BENZOTHIAZOLE-2-CARBALDEHYDE;1,3-BENZOTHIAZOLE-2-CARBALDEHYDE;1,3-BENZOTHIAZOLE-2-CARBOXALDEHYDE;2-Benzothiazolecarboxaldehyde(6CI,8CI,9CI);2-Benzothiazolecarbaldehyde;benzo[d]thiazole-2-carbaldehyde |
| Density: | 1.384 g/cm3 |
| Melting Point: | 74 °C |
| Boiling Point: | 305.713 °C at 760 mmHg |
| Flash Point: | 138.691 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-24/25-22 |
| PSA: | 58.20000 |
| LogP: | 2.10880 |
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Specification
The IUPAC name of 1,3-Benzothiazole-2-carbaldehyde is 1,3-benzothiazole-2-carbaldehyde. With the CAS registry number 6639-57-2, it is also named as 2-Benzothiazolecarboxaldehyde. The product's category is Benzothiazole. In addition, its molecular formula is C8H5NOS and molecular weight is 163.20.
The other characteristics of 1,3-Benzothiazole-2-carbaldehyde can be summarized as: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.046; (4)ACD/LogD (pH 7.4): 2.046; (5)ACD/BCF (pH 5.5): 21.145; (6)ACD/BCF (pH 7.4): 21.145; (7)ACD/KOC (pH 5.5): 309.174; (8)ACD/KOC (pH 7.4): 309.174; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.2 Å2; (13)Index of Refraction: 1.735; (14)Molar Refractivity: 47.324 cm3; (15)Molar Volume: 117.918 cm3; (16)Polarizability: 18.761×10-24cm3; (17)Surface Tension: 63.96 dyne/cm; (18)Density: 1.384 g/cm3; (19)Flash Point: 138.691 °C; (20)Melting point: 74 °C; (21)Enthalpy of Vaporization: 52.437 kJ/mol; (22)Boiling Point: 305.713 °C at 760 mmHg; (23)Vapour Pressure: 0.001 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it irritates to eyes, respiratory system and skin. Please do not breathe dust. And in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc2c(c1)nc(s2)C=O
(2)InChI: InChI=1/C8H5NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-5H
(3)InChIKey: RHKPJTFLRQNNGJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H5NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-5H
(5)Std. InChIKey: RHKPJTFLRQNNGJ-UHFFFAOYSA-N