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| CAS No.: | 108847-20-7 |
|---|---|
| Name: | 4-DIBENZOTHIOPHENEBORONIC ACID |
| Article Data: | 21 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C12H9BO2S |
| Molecular Weight: | 228.079 |
| Synonyms: | 4-Dibenzothiopheneboronicacid (6CI);Boronic acid, 4-dibenzothienyl- (9CI);4-(Dibenzothienyl)boronicacid;Dibenzothiophene-4-boronic acid; |
| EINECS: | -0 |
| Density: | 1.381 g/cm3 |
| Melting Point: | 327-330 °C |
| Boiling Point: | 480.174 °C at 760 mmHg |
| Flash Point: | 244.201 °C |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39-26 |
| PSA: | 68.70000 |
| LogP: | 1.73430 |
- 108847-76-3Boronic acid,B-1-thianthrenyl-
- 108-84-92-Pentanol, 4-methyl-,2-acetate
- 1088496-41-66-(Methylsulfonyl)pyridine-3-boronic acid
- 1088496-42-76-(2-Hydroxypropan-2-yl)pyridin-3-ylboronic acid
- 108-85-0Cyclohexane,bromo-
- 108-86-1Bromobenzene
- 108861-16-11,1''-[1,2-Phenylenebis(methylene)]bis-4,4'-bipyridinium bishexafluorophosphate
- 108863-79-22-Naphthalenesulfonamide,N-[2-(acetyloxy)ethyl]-6-hydroxy-N-methyl-
- 108866-68-8Naphthalenesulfonic acid, diisononyl-, compd. with 1,1-iminobis(2-propanol) (1:1)
- 108-87-2Cyclohexane, methyl-
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Specification
The IUPAC name of Dibenzothiophene-4-boronic acid is dibenzothiophen-1-ylboronic acid. With the CAS registry number 108847-20-7, it is also named as Dibenzothiophene-4-boronicacid. The product's categories are Blocks; Boronic Acids; Thiophene & Benzothiophene; Boronic Acid; Dibenzothiophene; Organoborons; Boronic Acids; Boronic Acids and Derivatives; Heteroaryl; Boronic Acids. Besides, it is white to light yellow crystal powder, which should be stored in closed containers in a cool, dry warehouse away from oxidizing agents. In addition, its molecular formula is C12H9BO2S and molecular weight is 228.07.
The other characteristics of Dibenzothiophene-4-boronic acid can be summarized as: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.498; (5)ACD/BCF (pH 5.5): 293.623; (6)ACD/BCF (pH 7.4): 260.777; (7)ACD/KOC (pH 5.5): 2031.659; (8)ACD/KOC (pH 7.4): 1804.391; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.739; (13)Molar Refractivity: 66.544 cm3; (14)Molar Volume: 165.193 cm3; (15)Surface Tension: 63.532 dyne/cm; (16)Density: 1.381 g/cm3; (17)Flash Point: 244.201 °C; (18)Melting Point: 327-330 °C; (19)Enthalpy of Vaporization: 78.436 kJ/mol; (20)Boiling Point: 480.174 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear gloves and eye/face protection to avoid contact with skin and eyes. Moreover, please do not breathe dust.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1cccc2c1sc3c2cccc3)(O)O
(2)InChI: InChI=1/C12H9BO2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,14-15H
(3)InChIKey: GOXNHPQCCUVWRO-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C12H9BO2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,14-15H
(5)Std. InChIKey: GOXNHPQCCUVWRO-UHFFFAOYSA-N