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| CAS No.: | 114772-38-2 |
|---|---|
| Name: | Methyl 4'-bromomethyl biphenyl-2-carboxylate |
| Molecular Structure: | |
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| Formula: | C15H13BrO2 |
| Molecular Weight: | 305.171 |
| Synonyms: | 2-(4-Bromomethylphenyl)benzoicacid methyl ester;2'-(Methoxycarbonyl)biphenyl-4-ylmethyl bromide;4-(2'-Carbomethoxyphenyl)benzyl bromide;4'-(Bromomethyl)biphenyl-2-carboxylicacid methyl ester;Methyl 2-(4'-bromomethylphenyl)benzoate;Methyl2-[4-(bromomethyl)phenyl]benzoate;Methyl4'-(bromomethyl)-1,1'-biphenyl-2-carboxylate;Methyl 4'-(bromomethyl)biphenyl-2-carboxylate;Methyl 4'-bromomethyl biphenyl-2-carboxylate; |
| EINECS: | 601-325-6 |
| Density: | 1.374 g/cm3 |
| Melting Point: | 56 °C |
| Boiling Point: | 412.8 °C at 760 mmHg |
| Flash Point: | 203.5 °C |
| Appearance: | off-white solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 26.30000 |
| LogP: | 4.03510 |
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Specification
The Methyl 4'-bromomethyl biphenyl-2-carboxylate. With the CAS registry number 114772-38-2, it is also named as 4'-Bromomethyl-(1,1'-biphenyl)-2-carboxylic acid methyl ester. The product's categories are Chemical Intermediate for Telmisartan; Biphenyl & Diphenyl ether; Intermediate of Telmisartan; Hypertension; Aromatics. What's more,Its systematic name is Methyl 4'-(bromomethyl)-2-biphenylcarboxylate. Besides, it is off-white solid, which is used as pharmaceutical intermediates to produce Chastain series. In addition, its molecular formula is C15H13BrO2 and molecular weight is 305.17.
The characteristics of Methyl 4'-bromomethyl biphenyl-2-carboxylate are:
(1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.1; (4)ACD/LogD (pH 7.4): 4.1; (5)ACD/BCF (pH 5.5): 774.66; (6)ACD/BCF (pH 7.4): 774.66; (7)ACD/KOC (pH 5.5): 4070.29; (8)ACD/KOC (pH 7.4): 4070.29; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 75.26 cm3; (15)Molar Volume: 222.1 cm3; (16)Polarizability: 29.83×10-24cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.374 g/cm3; (19)Flash Point: 203.5 °C; (20)Melting Point: 56 °C; (21)Enthalpy of Vaporization: 66.55 kJ/mol; (22)Boiling Point: 412.8 °C at 760 mmHg; (23)Vapour Pressure: 5.04E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:COC(=O)c2ccccc2c1ccc(CBr)cc1
(2)InChI:InChI=1/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3
(3)InChIKey:RMXGTMRDXKUUDJ-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3
(5)Std. InChIKey:RMXGTMRDXKUUDJ-UHFFFAOYSA-N