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CAS 1138011-21-8 4-Bromo-3-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 1138011-21-8

4-Bromo-3-(trifluoromethyl)pyridine

  • Product code: SSC-013796
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1138011-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1138011-21-8 / 4-bromo-3-(trifluoromethyl)pyridine;hydrobromide

4-Bromo-3-(trifluoromethyl)pyridine | MFCD12405056 | SCHEMBL1499405

Standard CAS: 1138011-21-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1138011-21-8
Multi CAS
Yes
Molecular Formula
C6H4Br2F3N
Molecular Weight
306.910000
Exact Mass
306.864210
SMILES
C1=CN=CC(=C1Br)C(F)(F)F.Br
InChI
InChI=1S/C6H3BrF3N.BrH/c7-5-1-2-11-3-4(5)6(8,9)10;/h1-3H;1H
InChIKey
MHIFEMQDYMMYRS-UHFFFAOYSA-N
Synonyms
4-Bromo-3-(trifluoromethyl)pyridine MFCD12405056 SCHEMBL1499405 SCHEMBL5700045 SCHEMBL30510644

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.26
TPSA
12.89

LogP / Solubility

WLOGP
3.44
MLOGP
3.04
XLogP3
3.44
Consensus LogP
3.31
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Acute Toxic
Signal
Warning Danger
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317 P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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