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3-Bromo-4-fluoroaniline

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Name

3-Bromo-4-fluoroaniline

EINECS N/A
CAS No. 656-64-4 Density 1.694 g/cm3
PSA 26.02000 LogP 2.75160
Solubility Insoluble in water. Melting Point 34-36 °C
Formula C6H5BrFN Boiling Point 248.8 °C at 760 mmHg
Molecular Weight 190.015 Flash Point 104.3 °C
Transport Information UN2811 Appearance Colorless liquid
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 656-64-4 (3-Bromo-4-fluoroaniline) Hazard Symbols ToxicT, IrritantXi
Synonyms

Aniline,3-bromo-4-fluoro- (6CI,7CI,8CI);3-Bromo-4-fluorophenylamine;

Article Data 7

3-Bromo-4-fluoroaniline Specification

The IUPAC name of this chemical is 3-bromo-4-fluoroaniline. With the CAS registry number 656-64-4, it is also named as Benzenamine, 3-bromo-4-fluoro-. The product's categories are Miscellaneous; Anilines, Amides & Amines; Bromine Compounds; Fluorine Compounds; Aniline Series. It is colorless liquid which is used as intermediate of pharmaceutical and agricultural chemical. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 28.65; (6)ACD/BCF (pH 7.4): 28.99; (7)ACD/KOC (pH 5.5): 382.95; (8)ACD/KOC (pH 7.4): 387.51; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 38.17 cm3; (14)Molar Volume: 112.1 cm3; (15)Polarizability: 15.13×10-24 cm3; (16)Surface Tension: 45.2 dyne/cm; (17)Enthalpy of Vaporization: 48.6 kJ/mol; (18)Vapour Pressure: 0.0238 mmHg at 25°C; (19)Exact Mass: 188.95894; (20)MonoIsotopic Mass: 188.95894; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 9; (23)Complexity: 99.1.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:Fc1ccc(N)cc1Br
2. InChI:InChI=1/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2 
3. InChIKey:KOWPUNQBGWIERF-UHFFFAOYAM

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