CAS No.128577-48-0,METHYL-2-BROMO-4-BROMOMETHYLBENZOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	128577-48-0
Name:	METHYL-2-BROMO-4-BROMOMETHYLBENZOATE
Article Data:	7

Formula:	C₉H₈Br₂O₂
Molecular Weight:	307.969
Synonyms:	2-Bromo-4-bromomethylbenzoicacid methyl ester;4-(Bromomethyl)-2-bromobenzoic acid methyl ester;Methyl 2-Bromo-4-(bromomethyl)benzoate;
EINECS:	1312995-182-4
Density:	1.78 g/cm³
Boiling Point:	340.255 °C at 760 mmHg
Flash Point:	159.581 °C
PSA:	26.30000
LogP:	3.13060

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Specification

This chemical is an organic compund with the formula C₉H₈Br₂O₂. The IUPAC name of this chemical is methyl 2-bromo-4-(bromomethyl)benzoate. With the CAS registry number 128577-48-0, it is also named as benzoic acid, 2-bromo-4-(bromomethyl)-, methyl ester. In addition, the molecular weight is 307.96662.

The other characteristics of Methyl 2-bromo-4-bromomethylbenzoate can be summarized as: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.267; (4)ACD/LogD (pH 7.4): 3.267; (5)ACD/BCF (pH 5.5): 178.934; (6)ACD/BCF (pH 7.4): 178.934; (7)ACD/KOC (pH 5.5): 1425.888; (8)ACD/KOC (pH 7.4): 1425.888; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 58.364 cm³; (14)Molar Volume: 173.003 cm³; (15)Polarizability: 23.137×10^-24 cm³; (16)Surface Tension: 46.417 dyne/cm; (17)Enthalpy of Vaporization: 58.379 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 307.887058; (21)MonoIsotopic Mass: 305.889105; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 13; (24)Complexity: 185.

People can use the following data to convert to the molecule structure.
1. SMILES:COC(=O)c1ccc(cc1Br)CBr
2. InChI:InChI=1/C9H8Br2O2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
3. InChIKey:ZTDXOVAPGGNGSD-UHFFFAOYAP
4. Std. InChI:InChI=1S/C9H8Br2O2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
5. Std. InChIKey:ZTDXOVAPGGNGSD-UHFFFAOYSA-N