CAS No.128577-47-9,4-BROMOMETHYL-3-FLUOROBENZOIC ACID METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	128577-47-9
Name:	4-BROMOMETHYL-3-FLUOROBENZOIC ACID METHYL ESTER
Article Data:	25

Formula:	C₉H₈BrFO₂
Molecular Weight:	247.064
Synonyms:	4-(Bromomethyl)-3-fluorobenzoicacid methyl ester;Methyl 4-(bromomethyl)-3-fluorobenzoate;
EINECS:	604-604-1
Density:	1.534 g/cm³
Melting Point:	68 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
Boiling Point:	295.113 °C at 760 mmHg
Flash Point:	132.28 °C
PSA:	26.30000
LogP:	2.50720

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Specification

The Benzoicacid, 4-(bromomethyl)-3-fluoro-, methyl ester, with CAS registry number 128577-47-9, has the systematic name of methyl 4-(bromomethyl)-3-fluorobenzoate. Besides this, it is also called 4-Bromomethyl-3-fluorobenzoic acid methyl ester. And the chemical formula of this chemical is C₉H₈BrFO₂.

Physical properties of Benzoicacid, 4-(bromomethyl)-3-fluoro-, methyl ester: (1)ACD/LogP: 2.46; (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): 146; (6)ACD/BCF (pH 7.4): 146; (7)ACD/KOC (pH 5.5): 1231; (8)ACD/KOC (pH 7.4): 1231; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 50.668 cm³; (15)Molar Volume: 161.028 cm³; (16)Polarizability: 20.086×10^-24cm³; (17)Surface Tension: 41.293 dyne/cm; (18)Density: 1.534 g/cm³; (19)Flash Point: 132.28 °C; (20)Enthalpy of Vaporization: 53.48 kJ/mol; (21)Boiling Point: 295.113 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1ccc(cc1F)C(=O)OC
(2)InChI: InChI=1/C9H8BrFO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,5H2,1H3
(3)InChIKey: OJBQAHZJVDWSFD-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H8BrFO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,5H2,1H3
(5)Std. InChIKey: OJBQAHZJVDWSFD-UHFFFAOYSA-N