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| CAS No.: | 362527-61-5 |
|---|---|
| Name: | Ethyl 3-broMo-4-cyanobenzoate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H8BrNO2 |
| Molecular Weight: | 254.083 |
| Synonyms: | Benzoic acid, 3-bromo-4-cyano-, ethyl ester |
| Density: | 1.534 g/cm3 |
| Boiling Point: | 360.628 °C at 760 mmHg |
| Flash Point: | 171.902 °C |
| PSA: | 50.09000 |
| LogP: | 2.49748 |
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Specification
The Ethyl 3-bromo-4-cyanobenzoate, with the CAS registry number 362527-61-5, is also known as Benzoic acid, 3-bromo-4-cyano-, ethyl ester. This chemical's molecular formula is C10H8BrNO2 and molecular weight is 254.08. What's more, its systematic name is Ethyl 3-bromo-4-cyanobenzoate.
Physical properties of Ethyl 3-bromo-4-cyanobenzoate are: (1)ACD/LogP: 2.862; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 88.18; (6)ACD/BCF (pH 7.4): 88.18; (7)ACD/KOC (pH 5.5): 859.22; (8)ACD/KOC (pH 7.4): 859.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 54.785 cm3; (15)Molar Volume: 165.644 cm3; (16)Polarizability: 21.718×10-24cm3; (17)Surface Tension: 53.5 dyne/cm; (18)Density: 1.534 g/cm3; (19)Flash Point: 171.902 °C; (20)Enthalpy of Vaporization: 60.636 kJ/mol; (21)Boiling Point: 360.628 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1Br)C(=O)OCC
(2)Std. InChI: InChI=1S/C10H8BrNO2/c1-2-14-10(13)7-3-4-8(6-12)9(11)5-7/h3-5H,2H2,1H3
(3)Std. InChIKey: SVBBQSMUEOIQDZ-UHFFFAOYSA-N