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| CAS No.: | 74204-00-5 |
|---|---|
| Name: | 3-Bromo-5-methylphenol |
| Molecular Structure: | |
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| Formula: | C7H7BrO |
| Molecular Weight: | 187.036 |
| Synonyms: | 5-Bromo-3-methylphenol;5-Bromo-3-hydroxytoluene;3-Bromo-5-methylphenol;3-Bromo-5-hydroxytoluene;phenol, 3-bromo-5-methyl-;5-Bromo-m-cresol; |
| EINECS: | 1533716-785-6 |
| Density: | 1.554 g/cm3 |
| Melting Point: | 61-62 °C |
| Boiling Point: | 249.329 °C at 760 mmHg |
| Flash Point: | 104.59 °C |
| PSA: | 20.23000 |
| LogP: | 2.46310 |
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Specification
The Phenol,3-bromo-5-methyl-, with the CAS registry number 74204-00-5, has the systematic name of 3-bromo-5-methylphenol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H7BrO.
The characteristics of Phenol,3-bromo-5-methyl- are as followings: (1)ACD/LogP: 2.74; (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): 131; (6)ACD/BCF (pH 7.4): 129; (7)ACD/KOC (pH 5.5): 1143; (8)ACD/KOC (pH 7.4): 1121; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 40.65 cm3; (15)Molar Volume: 120.323 cm3; (16)Polarizability: 16.115×10-24cm3; (17)Surface Tension: 44.304 dyne/cm; (18)Density: 1.554 g/cm3; (19)Flash Point: 104.59 °C; (20)Enthalpy of Vaporization: 50.624 kJ/mol; (21)Boiling Point: 249.329 °C at 760 mmHg; (22)Vapour Pressure: 0.015 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1cc(Br)cc(O)c1
(2)InChI: InChI=1/C7H7BrO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3
(3)InChIKey: OTUYBYTUBWJBLO-UHFFFAOYAQ