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| CAS No.: | 197007-87-7 |
|---|---|
| Name: | (4-Bromopyridin-3-yl)methanol |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C6H6BrNO |
| Molecular Weight: | 188.024 |
| Synonyms: | NSC 364020; |
| Density: | 1.668 g/cm3 |
| Boiling Point: | 302.8 °C at 760 mmHg |
| Flash Point: | 136.9 °C |
| Risk Codes: | 41 |
| Safety: | 26-39 |
| PSA: | 33.12000 |
| LogP: | 1.33640 |
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Specification
The IUPAC name of this chemical is (4-bromopyridin-3-yl)methanol. With the CAS registry number 197007-87-7, it is also named as 3-pyridinemethanol, 4-bromo-. The product's category is Pharmacetical. The formula is C6H6BrNO and the molecular weight is 188.02.
The other characteristics of (4-Bromopyridin-3-yl)methanol can be summarized as: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 22.12 Å2; (7)Index of Refraction: 1.598; (8)Molar Refractivity: 38.48 cm3; (9)Molar Volume: 112.6 cm3; (10)Polarizability: 15.25×10-24 cm3; (11)Surface Tension: 54 dyne/cm; (12)Density: 1.668 g/cm3; (13)Flash Point: 136.9 °C; (14)Enthalpy of Vaporization: 57.34 kJ/mol; (15)Boiling Point: 302.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000427 mmHg at 25°C; (17)Rotatable Bond Count: 1; (18)Exact Mass: 186.963276; (19)MonoIsotopic Mass: 186.963276; (20)Topological Polar Surface Area: 33.1; (21)Heavy Atom Count: 9; (22)Complexity: 89.1.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccncc1CO
2. InChI:InChI=1/C6H6BrNO/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2
3. InChIKey:DDZMBVCLSZAYOT-UHFFFAOYAV
4. Std. InChI:InChI=1S/C6H6BrNO/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2
5. Std. InChIKey:DDZMBVCLSZAYOT-UHFFFAOYSA-N