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| CAS No.: | 98244-48-5 |
|---|---|
| Name: | (S)-(+)-3-BROMO-2-METHYL-1-PROPANOL |
| Molecular Structure: | |
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| Formula: | C4H9BrO |
| Molecular Weight: | 153.019 |
| Synonyms: | (2S)-3-bromo-2-methylpropan-1-ol;1-propanol, 3-bromo-2-methyl-, (2S)-; |
| Density: | 1.449 g/cm3 |
| Boiling Point: | 177.548 °C at 760 mmHg |
| Flash Point: | 86.111 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 20.23000 |
| LogP: | 1.00970 |
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Specification
The 1-Propanol,3-bromo-2-methyl-, (2S)-, with the CAS registry number 98244-48-5, has the systematic name of (2S)-3-bromo-2-methylpropan-1-ol. It belongs to the following product categories: Small molecule; Heterocyclic Compounds; Alcohols; Chiral Building Blocks; Organic Building Blocks. And the molecular formula of the chemical is C4H9BrO.
The characteristics of 1-Propanol,3-bromo-2-methyl-, (2S)- are as followings: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 56; (8)ACD/KOC (pH 7.4): 56; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 29.806 cm3; (15)Molar Volume: 105.627 cm3; (16)Polarizability: 11.816×10-24cm3; (17)Surface Tension: 35.344 dyne/cm; (18)Density: 1.449 g/cm3; (19)Flash Point: 86.111 °C; (20)Enthalpy of Vaporization: 48.178 kJ/mol; (21)Boiling Point: 177.548 °C at 760 mmHg; (22)Vapour Pressure: 0.313 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@H](CBr)CO
(2)InChI: InChI=1/C4H9BrO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3/t4-/m1/s1
(3)InChIKey: KIBOHRIGZMLNNS-SCSAIBSYBQ