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Ethyl 3-bromo-4-cyanobenzoate

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Name

Ethyl 3-bromo-4-cyanobenzoate

EINECS N/A
CAS No. 362527-61-5 Density 1.534 g/cm3
PSA 50.09000 LogP 2.49748
Solubility N/A Melting Point N/A
Formula C10H8BrNO2 Boiling Point 360.628 °C at 760 mmHg
Molecular Weight 254.083 Flash Point 171.902 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 362527-61-5 (Ethyl 3-broMo-4-cyanobenzoate) Hazard Symbols N/A
Synonyms

Benzoic acid, 3-bromo-4-cyano-, ethyl ester

Article Data 3

Ethyl 3-bromo-4-cyanobenzoate 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

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