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| CAS No.: | 1927-95-3 |
|---|---|
| Name: | 4-Bromophenol acetate |
| Article Data: | 136 |
| Molecular Structure: | |
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| Formula: | C8H7BrO2 |
| Molecular Weight: | 215.046 |
| Synonyms: | Phenol,4-bromo-, acetate (9CI);Phenol, p-bromo-, acetate (6CI,7CI,8CI);1-Acetoxy-4-bromobenzene;4-Acetoxybromobenzene;4-Bromoacetoxybenzene;4-Bromophenol acetate;4-Bromophenyl acetate;NSC 404083;p-Acetoxybromobenzene;p-Bromophenyl acetate; |
| EINECS: | 217-668-6 |
| Density: | 1.501 g/cm3 |
| Melting Point: | 21.5 °C |
| Boiling Point: | 250.9 °C at 760 mmHg |
| Flash Point: | 105.5 °C |
| Appearance: | white like or light brown crystalline powder |
| PSA: | 26.30000 |
| LogP: | 2.37440 |
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Specification
The 4-Bromophenol acetate, with the CAS registry number 1927-95-3 and EINECS registry number 217-668-6, has the systematic name of 4-bromophenyl acetate. It is a kind of organic, and should be stored in the dry and cool environment. And the molecular formula of this chemical is C8H7BrO2.
The physical properties of 4-Bromophenol acetate are as followings: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 52.22; (6)ACD/BCF (pH 7.4): 52.22; (7)ACD/KOC (pH 5.5): 590.55; (8)ACD/KOC (pH 7.4): 590.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 45.28 cm3; (15)Molar Volume: 143.2 cm3; (16)Polarizability: 17.95×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.501 g/cm3; (19)Flash Point: 105.5 °C; (20)Enthalpy of Vaporization: 48.82 kJ/mol; (21)Boiling Point: 250.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0211 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(OC(=O)C)cc1
(2)InChI: InChI=1/C8H7BrO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
(3)InChIKey: XEXHCQJRVMVJMY-UHFFFAOYAN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 8, Pg. 104, 1956. |