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| CAS No.: | 698-67-9 |
|---|---|
| Name: | 4-BROMOBENZAMIDE |
| Molecular Structure: | |
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| Formula: | C7H6BrNO |
| Molecular Weight: | 200.035 |
| Synonyms: | Benzamide,p-bromo- (6CI,7CI,8CI);4-Bromobenzamide;NSC 404792;p-Bromobenzamide;p-Bromobenzoic acid amide; |
| EINECS: | 211-817-9 |
| Density: | 1.609 g/cm3 |
| Melting Point: | 190-193 °C(lit.) |
| Boiling Point: | 309.9 °C at 760 mmHg |
| Flash Point: | 141.2 °C |
| Appearance: | white fine crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 43.09000 |
| LogP: | 2.24830 |
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Specification
The CAS register number of Benzamide, 4-bromo- is 698-67-9. It also can be called as p-Bromobenzoic acid amide and the IUPAC name about this chemical is 4-bromobenzamide. The molecular formula about this chemical is C7H6BrNO and the molecular weight is 200.03. It belongs to the following product categories which include Blocks; Bromides; Carboxes; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Anilines, Amides & Amines; Bromine Compounds; Amides; Carbonyl Compounds; Organic Building Blocks and so on.
Physical properties about Benzamide, 4-bromo- are: (1)ACD/LogP: 1.76; (2)ACD/LogD (pH 5.5): 1.76; (3)ACD/LogD (pH 7.4): 1.76; (4)ACD/BCF (pH 5.5): 12.81; (5)ACD/BCF (pH 7.4): 12.81; (6)ACD/KOC (pH 5.5): 215.99; (7)ACD/KOC (pH 7.4): 215.99; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 20.31Å2; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 42.87 cm3; (14)Molar Volume: 124.3 cm3; (15)Polarizability: 16.99x10-24cm3; (16)Surface Tension: 50.9 dyne/cm; (17)Enthalpy of Vaporization: 55.07 kJ/mol; (18)Boiling Point: 309.9 °C at 760 mmHg; (19)Vapour Pressure: 0.000621 mmHg at 25°C.
Preparation: this chemical can be prepared by N-(p-bromobenzoyl)dichloroselenimide. This reaction will need reagent HCl and solvent CCl4. The reaction time is 1 hour(s) with reaction temperature of 20 °C. The objective of this reaction is Product distribution. The yield is about 84%.
Uses of Benzamide, 4-bromo-: it can be used to produce N-(4-bromobenzoyl)-N'-(4-bromophenyl)urea at ambient temperature. This reaction will need reagent tetrabutylammonium tribromide (TBA Br3), DBU and solvent CH2Cl2 with reaction time of 1 hours. The yield is about 50%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Br)cc1)N
(2)InChI: InChI=1/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
(3)InChIKey: ZRWNRAJCPNLYAK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
(5)Std. InChIKey: ZRWNRAJCPNLYAK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 400mg/kg (400mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 48, Pg. 419, 1959. |