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Basic Information
CAS No.: 35223-80-4
Name: Propyl bromoacetate
Molecular Structure:
Molecular Structure of 35223-80-4 (Propyl bromoacetate)
Formula: C5H9BrO2
Molecular Weight: 181.029
Synonyms: Aceticacid, bromo-, propyl ester (9CI);Bromoacetic acid propyl ester;Propylbromoacetate;
Density: 1.417 g/cm3
Melting Point: 155-157 °C(Solv: water (7732-18-5))
Boiling Point: 177.3 °C at 760 mmHg
Flash Point: 82.2 °C
Appearance: Colorless liquid.
Hazard Symbols: CorrosiveC
Risk Codes: 36/37-34
Safety: 45-36/37/39-26-25-27-23
PSA: 26.30000
LogP: 1.33450
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Specification

The Propyl bromoacetate, with the cas registry number 51865-84-0, is also called acetic acid, 2-bromo-, propyl ester. It is a kind of clear colorless liquid, and the molecular formula of the chemical is C5H9BrO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.4; (6)ACD/BCF (pH 7.4): 16.4; (7)ACD/KOC (pH 5.5): 257.7; (8)ACD/KOC (pH 7.4): 257.7; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 34.71 cm3; (15)Molar Volume: 127.7 cm3; (16)Polarizability: 13.76×10-24cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Density: 1.417 g/cm3; (19)Flash Point: 82.2 °C; (20)Enthalpy of Vaporization: 41.36 kJ/mol; (21)Boiling Point: 177.3 °C at 760 mmHg; (22)Vapour Pressure: 1.05 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes and respiratory system, and may causes burns. Therefore, you had better take the following instructions: Wear suitable  protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); Take off immediately all contaminated clothing.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCC(=O)OCCC
(2)InChI: InChI=1/C5H9BrO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3
(3)InChIKey: ISYUCUGTDNJIHV-UHFFFAOYAB