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3,5-Dibromophenylacetic acid

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Name

3,5-Dibromophenylacetic acid

EINECS N/A
CAS No. 188347-49-1 Density 1.969 g/cm3
PSA 37.30000 LogP 2.83870
Solubility N/A Melting Point N/A
Formula C8H6Br2O2 Boiling Point 381.7 °C at 760 mmHg
Molecular Weight 293.942 Flash Point 184.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 188347-49-1 (3,5-DIBROMOPHENYLACETIC ACID) Hazard Symbols N/A
Synonyms

3,5-Dibromophenylaceticacid;

Article Data 5

3,5-Dibromophenylacetic acid Specification

The systematic name of 3,5-Dibromophenylacetic acid is (3,5-dibromophenyl)acetic acid. With the CAS registry number 188347-49-1, it is also named as Benzeneacetic acid,3,5-dibromo-. The product's categories are Aromatic Phenylacetic Acids and Derivatives. In addition, its molecular formula is C8H6Br2O2 and its molecular weight is 293.94.

The other characteristics of 3,5-Dibromophenylacetic acid can be summarized as: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): -0.28; (5)ACD/BCF (pH 5.5): 3.07; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.89; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 52.74 cm3; (15)Molar Volume: 149.2 cm3; (16)Polarizability: 20.91×10-24cm3; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.969 g/cm3; (19)Flash Point: 184.6 °C; (20)Enthalpy of Vaporization: 66.45 kJ/mol; (21)Boiling Point: 381.7 °C at 760 mmHg; (22)Vapour Pressure: 1.66E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(cc(Br)c1)CC(=O)O
(2)InChI: InChI=1/C8H6Br2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
(3)InChIKey: NTQNLWCPZSORSR-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H6Br2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
(5)Std. InChIKey: NTQNLWCPZSORSR-UHFFFAOYSA-N

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