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59956-61-5

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Basic Information
CAS No.: 59956-61-5
Name: butyl tribromoacetate
Article Data: 1
Molecular Structure:
Molecular Structure of 59956-61-5 (butyl tribromoacetate)
Formula: C6H9Br3O2
Molecular Weight: 352.848
Synonyms: Aceticacid, tribromo-, butyl ester (9CI);Butyl tribromoacetate;AC1L34XX;AC1Q23YV;Butyl 2,2,2-tribromoacetate;AR-1I1364;CID108860;
EINECS: 261-991-5
Density: 2.067 g/cm3
Boiling Point: 260.8 °C at 760 mmHg
Flash Point: 111.5 °C
PSA: 26.30000
LogP: 3.16820
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Specification

The Acetic acid,2,2,2-tribromo-, butyl ester with CAS registry number of 59956-61-5 is also known as Aceticacid, tribromo-, butyl ester (9CI). The IUPAC name is Butyl 2,2,2-tribromoacetate. Its EINECS registry number is 261-991-5. In addition, the formula is C6H9Br3O2 and the molecular weight is 352.85.

Physical properties about Acetic acid,2,2,2-tribromo-, butyl ester are: (1)ACD/LogP: 4.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.99; (4)ACD/LogD (pH 7.4): 4.99; (5)ACD/BCF (pH 5.5): 3666.48; (6)ACD/BCF (pH 7.4): 3666.48; (7)ACD/KOC (pH 5.5): 12384.65; (8)ACD/KOC (pH 7.4): 12384.65; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 54.78 cm3; (15)Molar Volume: 170.6 cm3; (16)Polarizability: 21.71×10-24cm3; (17)Surface Tension: 47.1 dyne/cm; (18)Density: 2.067 g/cm3; (19)Flash Point: 111.5 °C; (20)Enthalpy of Vaporization: 49.85 kJ/mol; (21)Boiling Point: 260.8 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: BrC(Br)(Br)C(=O)OCCCC
2. InChI: InChI=1/C6H9Br3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
3. InChIKey: NZZXSGDOZVVHAM-UHFFFAOYAO
4. Std. InChI: InChI=1S/C6H9Br3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
5. Std. InChIKey: NZZXSGDOZVVHAM-UHFFFAOYSA-N