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| CAS No.: | 5433-01-2 |
|---|---|
| Name: | 3-Bromocumene |
| Molecular Structure: | |
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| Formula: | C9H11Br |
| Molecular Weight: | 199.09 |
| Synonyms: | Cumene,m-bromo- (6CI,7CI,8CI);1-Bromo-3-(1-methylethyl)benzene;1-Bromo-3-isopropylbenzene;3-Bromo-1-isopropylbenzene;3-Bromocumene;3-Isopropylbromobenzene;3-Isopropylphenyl bromide;NSC 29089;m-Bromocumene;m-Isopropylbromobenzene; |
| Density: | 1.278 g/cm3 |
| Melting Point: | -10°C (estimate) |
| Boiling Point: | 210.6 °C at 760 mmHg |
| Flash Point: | 81.8 °C |
| Solubility: | Difficult to mix in water. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-50/53-51/53-36/38 |
| Safety: | 24/25 |
| PSA: | 0.00000 |
| LogP: | 3.57250 |
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Specification
The CAS register number of 3-Bromocumene is 5433-01-2. It also can be called as Benzene,1-bromo-3-(1-methylethyl)- and the IUPAC name about this chemical is 1-bromo-3-propan-2-ylbenzene. The molecular formula about this chemical is C9H11Br and molecular weight is 199.09. When you are using it, please avoid contact with skin.
Physical properties about 3-Bromocumene are: (1)ACD/LogP: 4.33; (2)ACD/LogD (pH 5.5): 4.33; (3)ACD/LogD (pH 7.4): 4.33; (4)ACD/BCF (pH 5.5): 1147.9; (5)ACD/BCF (pH 7.4): 1147.9; (6)ACD/KOC (pH 5.5): 5393.58; (7)ACD/KOC (pH 7.4): 5393.58; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.53; (10)Molar Refractivity: 48.12 cm3; (11)Molar Volume: 155.6 cm3; (12)Polarizability: 19.07x10-24cm3; (13)Surface Tension: 32.8 dyne/cm; (14)Enthalpy of Vaporization: 42.86 kJ/mol; (15)Boiling Point: 210.6 °C at 760 mmHg; (16)Vapour Pressure: 0.277 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-bromo-benzaldehyde and Dimethyl-titan-dichlorid. This reaction will need reagent CH2Cl2. The reaction time is 3 hour(s) with reaction temperature of -30 ℃. The yield is about 98%.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(ccc1)C(C)C
(2)InChI: InChI=1/C9H11Br/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,1-2H3
(3)InChIKey: GBSGGFCCQZUXNB-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H11Br/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,1-2H3
(5)Std. InChIKey: GBSGGFCCQZUXNB-UHFFFAOYSA-N