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21388-92-1

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Basic Information
CAS No.: 21388-92-1
Name: Benzenemethanol, 4-bromo-, acetate
Article Data: 56
Molecular Structure:
Molecular Structure of 21388-92-1 (Benzenemethanol, 4-bromo-, acetate)
Formula: C9H9BrO2
Molecular Weight: 229.073
Synonyms: Benzenemethanol, 4-bromo-, acetate (9CI);Benzyl alcohol, p-bromo-, acetate (6CI,8CI);4-(Acetoxymethyl)bromobenzene;
Density: 1.446 g/cm3
Boiling Point: 265.397 °C at 760 mmHg
Flash Point: 114.309 °C
PSA: 26.30000
LogP: 2.51220
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Specification

The Benzenemethanol, 4-bromo-, acetate, with the CAS registry number 21388-92-1, is also known as 4-(Acetoxymethyl)bromobenzene. This chemical's molecular formula is C9H9BrO2 and molecular weight is 229.07. What's more, its systematic name is 4-bromobenzyl acetate.

Physical properties of Benzenemethanol, 4-bromo-, acetate are: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 66; (6)ACD/BCF (pH 7.4): 66; (7)ACD/KOC (pH 5.5): 702; (8)ACD/KOC (pH 7.4): 702; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 49.9 cm3; (15)Molar Volume: 158.424 cm3; (16)Polarizability: 19.782×10-24cm3; (17)Surface Tension: 40.187 dyne/cm; (18)Density: 1.446 g/cm3; (19)Flash Point: 114.309 °C; (20)Enthalpy of Vaporization: 50.332 kJ/mol; (21)Boiling Point: 265.397 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)COC(=O)C
(2)Std. InChI: InChI=1S/C9H9BrO2/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
(3)Std. InChIKey: IJDMYWWFBYRZJQ-UHFFFAOYSA-N