[email protected]
CAS 106877-31-0 3-methyl-4-trifluoromethylaniline molecular structure lightbox
CAS RN: 106877-31-0

3-methyl-4-trifluoromethylaniline

  • Product code: SSC-008369
GET A QUOTE
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
Request Bulk Quote

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 106877-31-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

106877-31-0 / 3-methyl-4-(trifluoromethyl)aniline

3-methyl-4-(trifluoromethyl)aniline | RefChem:503877 | 870-245-3

Standard CAS: 106877-31-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106877-31-0
Multi CAS
Yes
Molecular Formula
C8H8F3N
Molecular Weight
175.150000
Exact Mass
175.060884
SMILES
CC1=C(C=CC(=C1)N)C(F)(F)F
InChI
InChI=1S/C8H8F3N/c1-5-4-6(12)2-3-7(5)8(9,10)11/h2-4H,12H2,1H3
InChIKey
YTMVUFIFISNHDB-UHFFFAOYSA-N
Synonyms
3-methyl-4-(trifluoromethyl)aniline RefChem:503877 870-245-3 3-methyl-4-trifluoromethylaniline MFCD18399852

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.59
TPSA
26.02

LogP / Solubility

WLOGP
2.6
MLOGP
2.28
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-1.95

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P318, P321, P330, P337+P317, P391, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us