Dichloroacetic acid

Details:

1.Introduction of 79-43-6

Dichloroacetic acid has the CAS registry number of 79-43-6. Its IUPAC name is 2,2-dichloroacetic acid. It also has synonyms of aceticacid,dichloro-, acidedichloracetique, bichloracetic acid, bichloraceticacid, dca(acid). It belongs to product categories of pharmaceutical intermediates, alpha sort, d, dalphabetic, dia - dic, volatiles/ semivolatiles, chemical synthesis, organic acids, synthetic reagents, 500 series drinking water methods, epa, method 552, pesticides&metabolites, essential chemicals, reagent plus, routine reagents.

2.Properties of 79-43-6

ACD/LogP: 0.542
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -3.06
ACD/LogD (pH 7.4): -3.21
ACD/BCF (pH 5.5): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/KOC (pH 7.4): 1.00
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
Polar Surface Area: 37.3 ?²
Index of Refraction: 1.48
Molar Refractivity: 22.536 cm³
Molar Volume: 79.321 cm³
Polarizability: 8.934 10-24cm³
Surface Tension: 47.0890007019043 dyne/cm
Density: 1.626 g/cm³
Flash Point: 75.552 °C
Enthalpy of Vaporization: 47.42 kJ/mol
Boiling Point: 193.999 °C at 760 mmHg
Vapour Pressure: 0.195999994874001 mmHg at 25°C

3.Structure Descriptors of 79-43-6

(1)InChI: InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6
(2)InChIKey: JXTHNDFMNIQAHM-UHFFFAOYSA-N
(3)Canonical SMILES : C(C(=O)O)(Cl)Cl

4.Safety Information of 79-43-6

Hazard Codes: Xn,N,C,Xi,F
Risk Statements: 36/38-40-50-35-36/37/38
Safety Statements: 26-45-61-36/37-36-16
RIDADR: UN 1764 8/PG 2
WGK Germany: 2
RTECS: AG6125000
F: 3-10
HazardClass: 8
PackingGroup: II
Hazardous Substances Data: 79-43-6(Hazardous Substances Data)