CAS No.86499-96-9,3-Bromo-2,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	86499-96-9
Name:	3-Bromo-2,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one
Article Data:	12

Formula:	C₁₀H₁₀BrNO
Molecular Weight:	240.099
Synonyms:	3-Bromo-2,3,4,5-tetrahydro-2-OXO-1H-1-benzazepine;
Density:	1.492 g/cm³
Melting Point:	164 °C
Boiling Point:	383.181 °C at 760 mmHg
Flash Point:	185.542 °C
Solubility:	slightly soluble in ethanol, benzene and acetone, insoluble in water
Appearance:	white or off-white crystalline powder
PSA:	29.10000
LogP:	2.47280

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Specification

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