Benzoic acid,3-amino-2,4,5-trifluoro- supplier

Name
3-AMINO-2,4,5-TRIFLUOROBENZOIC ACID
EINECS
CAS No. 119385-80-7
Article Data2
CAS DataBase
Density 1.635 g/cm³
Solubility
Melting Point 133-136 °C
Formula C₇H₄F₃NO₂
Boiling Point 306.4 °C at 760 mmHg
Molecular Weight 191.109
Flash Point 139.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Amino-2,4,5-trifluorobenzoicacid;
PSA 63.32000
LogP 1.96550

Benzoic acid,3-amino-2,4,5-trifluoro- Specification

The Benzoic acid,3-amino-2,4,5-trifluoro-, with its CAS registry number 119385-80-7, has the systematic name of 3-amino-2,4,5-trifluorobenzoic acid. With its molecular foumula of C₇H₄F₃NO₂, it has the formula weight of 191.11.

The characteristics of Benzoic acid,3-amino-2,4,5-trifluoro- are as follows: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.66; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 37.4 cm³; (15)Molar Volume: 116.8 cm³; (16)Polarizability: 14.82×10^-24cm³; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.635 g/cm³; (19)Flash Point: 139.1 °C; (20)Enthalpy of Vaporization: 57.75 kJ/mol; (21)Boiling Point: 306.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000337 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Fc1cc(c(F)c(N)c1F)C(=O)O
(2)InChI:InChI=1/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)
(3)InChIKey:NVWVZPFPZJYLNK-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)
(5)Std. InChIKey:NVWVZPFPZJYLNK-UHFFFAOYSA-N

Product Name

3-AMINO-2,4,5-TRIFLUOROBENZOIC ACID

Benzoic acid,3-amino-2,4,5-trifluoro- Specification

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