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Name |
3-Bromo-2,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one |
EINECS | N/A |
CAS No. | 86499-96-9 | Density | 1.492 g/cm3 |
PSA | 29.10000 | LogP | 2.47280 |
Solubility | slightly soluble in ethanol, benzene and acetone, insoluble in water | Melting Point |
164 °C |
Formula | C10H10BrNO | Boiling Point | 383.181 °C at 760 mmHg |
Molecular Weight | 240.099 | Flash Point | 185.542 °C |
Transport Information | N/A | Appearance | white or off-white crystalline powder |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Bromo-2,3,4,5-tetrahydro-2-OXO-1H-1-benzazepine; |
Article Data | 12 |
The 3-Bromo-2,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one is an organic compound with the formula C10H10BrNO. The IUPAC name of this chemical is 3-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one. With the CAS registry number 86499-96-9, it is also named as 3-Bromobenzocaprolactam. The product's category is Pharmacetical. It is white or off-white crystalline powder which is slightly soluble in ethanol, benzene and acetone, insoluble in water. In addition, this chemical is used as intermediate of Benazepril.
The other characteristics of 3-Bromo-2,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one can be summarized as: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.273; (4)ACD/LogD (pH 7.4): 2.273; (5)ACD/BCF (pH 5.5): 31.448; (6)ACD/BCF (pH 7.4): 31.448; (7)ACD/KOC (pH 5.5): 410.762; (8)ACD/KOC (pH 7.4): 410.762; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 54.304 cm3; (15)Molar Volume: 160.892 cm3; (16)Surface Tension: 45.053 dyne/cm; (17)Enthalpy of Vaporization: 63.169 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Tautomer Count: 3; (20)Exact Mass: 238.994577; (21)MonoIsotopic Mass: 238.994577; (22)Topological Polar Surface Area: 29.1; (23)Heavy Atom Count: 13; (24)Complexity: 207.
People can use the following data to convert to the molecule structure.
1. SMILES:c1ccc2c(c1)CCC(C(=O)N2)Br
2. InChI:InChI=1/C10H10BrNO/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6H2,(H,12,13)
3. InChIKey:JMXPGCGROVEPID-UHFFFAOYAC
4. Std. InChI:InChI=1S/C10H10BrNO/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6H2,(H,12,13)
5. Std. InChIKey:JMXPGCGROVEPID-UHFFFAOYSA-N