Home >> Chemicals Listing >> hot product list by B  

Benzeneacetic acid,3-bromo-4-fluoro- (194019-11-9)

Identification
Name:Benzeneacetic acid,3-bromo-4-fluoro-
Synonyms:2-(3-Bromo-4-fluorophenyl)aceticacid;
CAS:194019-11-9
Molecular Formula: C8H6BrFO2
Molecular Weight: 233.04
InChI: InChI=1/C8H6BrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)
Molecular Structure: (C8H6BrFO2) 2-(3-Bromo-4-fluorophenyl)aceticacid;
Properties
Flash Point: 151.4°C
Boiling Point: 326.8°Cat760mmHg
Density:1.697g/cm3
Refractive index:1.57
Specification:

The 3-Bromo-4-fluorophenylacetic acid is an organic compound with the formula C8H6BrFO2. The IUPAC name of this chemical is 2-(3-bromo-4-fluorophenyl)acetic acid. With the CAS registry number 194019-11-9, it is also named as Benzeneacetic acid, 3-bromo-4-fluoro-. The product's category is Benzene Series.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.74; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 45.05 cm3; (14)Molar Volume: 137.2 cm3; (15)Polarizability: 17.85×10-24 cm3; (16)Surface Tension: 49 dyne/cm; (17)Enthalpy of Vaporization: 60.07 kJ/mol; (18)Vapour Pressure: 8.55E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 231.95352; (21)MonoIsotopic Mass: 231.95352; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 12; (24)Complexity: 174.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(cc1Br)CC(=O)O
2. InChI:InChI=1/C8H6BrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12) 
3. InChIKey:XXFGIJYSXNXNAU-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C8H6BrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12) 
5. Std. InChIKey:XXFGIJYSXNXNAU-UHFFFAOYSA-N

Flash Point: 151.4°C
Safety Data
 

Other Product