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CAS 1099597-77-9 6-(Trifluoromethyl)pyridine-2-carbonyl chloride molecular structure lightbox
CAS RN: 1099597-77-9

6-(Trifluoromethyl)pyridine-2-carbonyl chloride

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Batchno.20251214 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1099597-77-9
  • Purity/Analytical Methods: >99.0%
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1099597-77-9 / 6-(trifluoromethyl)pyridine-2-carbonyl chloride

3-Chloro-5-(trifluoromethyl)picolinaldehyde | 3-chloro-5-(trifluoromethyl)pyridine-2-carbaldehyde | 3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXALDEHYDE

Standard CAS: 1099597-77-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1099597-77-9
Multi CAS
Yes
Molecular Formula
C7H3ClF3NO
Molecular Weight
209.550000
Exact Mass
208.985526
SMILES
C1=CC(=NC(=C1)C(F)(F)F)C(=O)Cl
InChI
InChI=1S/C7H3ClF3NO/c8-6(13)4-2-1-3-5(12-4)7(9,10)11/h1-3H
InChIKey
AUWDKAUYDQJDMS-UHFFFAOYSA-N
Synonyms
3-Chloro-5-(trifluoromethyl)picolinaldehyde 3-chloro-5-(trifluoromethyl)pyridine-2-carbaldehyde 3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXALDEHYDE MFCD00153103 3-CHLORO-5-TRIFLUOROMETHYLPYRIDINE-2-CARBALDEHYDE

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.42
TPSA
29.96

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.6
Consensus LogP
2.42
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-2.24

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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