-
Name
4-Chloro-5,6-difluoropyridine-3-carboxylic acid
- EINECS
- CAS No. 851386-32-8
- Density 1.674 g/cm3
- Solubility
- Melting Point 117-118 °C
- Formula C6H2ClF2NO2
- Boiling Point 297.1 °C at 760 mmHg
- Molecular Weight 193.54
- Flash Point 133.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4-Chloro-5,6-difluoropyridine-3-carboxylic acid;
- PSA 50.19000
- LogP 1.71140
4-Chloro-5,6-difluoropyridine-3-carboxylic acid Specification
The systematic name of 4-Chloro-5,6-difluoropyridine-3-carboxylic acid is 4-chloro-5,6-difluoropyridine-3-carboxylic acid. With the CAS registry number 851386-32-8, it is also named as 3-Pyridinecarboxylic acid, 4-chloro-5,6-difluoro-. In addition, its molecular formula is C6H2ClF2NO2 and its molecular weight is 193.54.
The other characteristics of 4-Chloro-5,6-difluoropyridine-3-carboxylic acid can be summarized as: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.85; (4)ACD/LogD (pH 7.4): -2.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 36.15 cm3; (15)Molar Volume: 115.5 cm3; (16)Polarizability: 14.33×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.674 g/cm3; (19)Flash Point: 133.5 °C; (20)Melting point: 117-118 °C; (21)Enthalpy of Vaporization: 56.7 kJ/mol; (22)Boiling Point: 297.1 °C at 760 mmHg; (23)Vapour Pressure: 0.000621 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1c(cnc(F)c1F)C(=O)O
(2)InChI:InChI=1/C6H2ClF2NO2/c7-3-2(6(11)12)1-10-5(9)4(3)8/h1H,(H,11,12)
(3)InChIKey:SQMYITSFQKNMHA-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C6H2ClF2NO2/c7-3-2(6(11)12)1-10-5(9)4(3)8/h1H,(H,11,12)
(5)Std. InChIKey:SQMYITSFQKNMHA-UHFFFAOYSA-N
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