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CAS 75-99-0 2,2-Dichloropropionic Acid molecular structure lightbox
CAS RN: 75-99-0

2,2-Dichloropropionic Acid

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251011 250mg In stock Inquiry
Batchno.20250513 50mg Out of stock Inquiry
  • Product code: ICTD1334
  • Purity/Analytical Methods: >95.0%(GC)
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75-99-0 / 2,2-dichloropropanoic acid

Standard CAS: 75-99-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
75-99-0
Multi CAS
Yes
Molecular Formula
C3H4CL2O2
Molecular Weight
142.970000
Exact Mass
141.958835
InChI
InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
InChIKey
NDUPDOJHUQKPAG-UHFFFAOYSA-N

Physical Properties

Melting Point
46 °F (USCG, 1999) 20 °C 46 °F
Boiling Point
374 °F at 760 mmHg (USCG, 1999) 190 °C 374 °F
Density
1.4 (NIOSH, 2024) - Denser than water; will sink 1.4014 at 20 °C Relative density (water = 1): 1.40 1.40
Physical Description
2,2-dichloropropionic acid appears as a colorless liquid. Soluble in water. Corrosive to metals and tissue. Used as a herbicide. Colorless liquid with an acrid odor. [herbicide] [Note: A white to tan powder below 46 degrees F. The sodium salt, a white powder, is often used.]; [NIOSH] HYGROSCOPIC WHITE SOLID IN VARIOUS FORMS OR COLOURLESS LIQUID. Colorless liquid with an acrid odor. Colorless liquid with an acrid odor. [herbicide] [Note: A white to tan powder below 46 °F. The sodium salt, a white powder, is often used.]
Appearance
Liquid Colorless liquid [Note: A white to tan powder below 46 degrees F. The sodium salt, a white powder, is often used].
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.75
TPSA
37.3

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.3
Consensus LogP
1.22
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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