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CAS No.: | 52221-92-8 |
---|---|
Name: | 3-(2-Bromo-phenyl)-propan-1-ol |
Article Data: | 43 |
Molecular Structure: | |
Formula: | C9H11BrO |
Molecular Weight: | 215.09 |
Synonyms: | 3-(2-Bromophenyl)propan-1-ol; |
Density: | 1.411 g/cm3 |
Boiling Point: | 294.972 °C at 760 mmHg |
Flash Point: | 132.195 °C |
PSA: | 20.23000 |
LogP: | 2.37400 |
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This chemical is an organic compound with the formula C9H11BrO. The systematic name of this chemical is 3-(2-bromophenyl)propan-1-ol. The CAS registry number is 52221-92-8 and the molecular weight is 215.09.
The other characteristics of 3-(2-Bromophenyl)propan-1-ol can be summarized as: (1)ACD/LogP: 2.55; (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): 61; (6)ACD/BCF (pH 7.4): 61; (7)ACD/KOC (pH 5.5): 659; (8)ACD/KOC (pH 7.4): 659; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 49.66 cm3; (15)Molar Volume: 152.448 cm3; (16)Polarizability: 19.687×10-24cm3; (17)Surface Tension: 43.22 dyne/cm; (18)Enthalpy of Vaporization: 56.462 kJ/mol; (19)Vapour Pressure: 0.001 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccccc1CCCO
2. InChI:InChI=1/C9H11BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,3,5,7H2
3. InChIKey:VODAJGPTULSNSU-UHFFFAOYAG
4. Std. InChI:InChI=1S/C9H11BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,3,5,7H2
5. Std. InChIKey:VODAJGPTULSNSU-UHFFFAOYSA-N