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CAS No.: | 135998-88-8 |
---|---|
Name: | 4-(3-BROMO-PROPOXY)-BENZOIC ACID METHYL ESTER |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C11H13BrO3 |
Molecular Weight: | 273.126 |
Synonyms: | 4-(3-Bromopropoxy)benzoicacid methyl ester; |
Density: | 1.382g/cm3 |
Melting Point: | 71-73°C |
Boiling Point: | 357 °C at 760 mmHg |
Flash Point: | 169.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 35.53000 |
LogP: | 2.63700 |
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The Benzoic acid,4-(3-bromopropoxy)-, methyl ester, with CAS registry number 135998-88-8, has the systematic name of methyl 4-(3-bromopropoxy)benzoate. Besides this, it is also called 4-(3-Bromo-propoxy)-benzoic acid methyl ester. And the chemical formula of this chemical is C11H13BrO3.
Physical properties of Benzoic acid,4-(3-bromopropoxy)-, methyl ester: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.537; (8)Molar Refractivity: 61.7 cm3; (9)Molar Volume: 197.5 cm3; (10)Polarizability: 24.46×10-24cm3; (11)Surface Tension: 41.2 dyne/cm; (12)Density: 1.382 g/cm3; (13)Flash Point: 169.7 °C; (14)Enthalpy of Vaporization: 60.23 kJ/mol; (15)Boiling Point: 357 °C at 760 mmHg; (16)Vapour Pressure: 2.82E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(OCCCBr)cc1
(2)InChI: InChI=1/C11H13BrO3/c1-14-11(13)9-3-5-10(6-4-9)15-8-2-7-12/h3-6H,2,7-8H2,1H3
(3)InChIKey: UXQAWAAALKEOIM-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C11H13BrO3/c1-14-11(13)9-3-5-10(6-4-9)15-8-2-7-12/h3-6H,2,7-8H2,1H3
(5)Std. InChIKey: UXQAWAAALKEOIM-UHFFFAOYSA-N